3-[(3S,4R)-1-(2,3-dihydro-1H-inden-2-yl)-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]-N-[2-(4-methoxyphenyl)ethyl]propanamide

• ChemBase编号: 739648
• 分子式: C36H45FN4O2
• 平均质量: 584.7665032
• 单一同位素质量: 584.35265492
• SMILES: N1(C2Cc3c(C2)cccc3)C[C@@H]([C@H](N2CCN(c3c(F)cccc3)CC2)CC1)CCC(=O)NCCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)CC[C@H]1CN(CC[C@H]1N1CCN(CC1)c1ccccc1F)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C36H45FN4O2/c1-43-32-13-10-27(11-14-32)16-18-38-36(42)15-12-30-26-41(31-24-28-6-2-3-7-29(28)25-31)19-17-34(30)39-20-22-40(23-21-39)35-9-5-4-8-33(35)37/h2-11,13-14,30-31,34H,12,15-26H2,1H3,(H,38,42)/t30-,34+/m0/s1
• InChIKey: OTOJRRIGBARFTK-BFGHFXMOSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3S,4R)-1-(2,3-dihydro-1H-inden-2-yl)-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]-N-[2-(4-methoxyphenyl)ethyl]propanamide
• IUPAC传统名: 3-[(3S,4R)-1-(2,3-dihydro-1H-inden-2-yl)-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]-N-[2-(4-methoxyphenyl)ethyl]propanamide
• 别名: 3-{(3S*,4R*)-1-(2,3-dihydro-1H-inden-2-yl)-4-[4-(2-fluorophenyl)-1-piperazinyl]-3-piperidinyl}-N-[2-(4-methoxyphenyl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.7992115
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1184621
• LogD (pH = 7.4): 3.2012825
• Log P: 5.5311227
• 摩尔折射率: 172.3851 cm^3
• 极化性: 66.05651 Å^3
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.86
• LOG S: -6.72
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 9