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

• ChemBase编号: 451014
• 分子式: C35H43FN4O2
• 平均质量: 570.7399232
• 单一同位素质量: 570.33700486
• SMILES: N1(C2Cc3c(C2)cccc3)C[C@@H]([C@H](N2CCN(c3c(F)cccc3)CC2)CC1)CCC(=O)NCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CNC(=O)CC[C@H]1CN(CC[C@H]1N1CCN(CC1)c1ccccc1F)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C35H43FN4O2/c1-42-31-13-10-26(11-14-31)24-37-35(41)15-12-29-25-40(30-22-27-6-2-3-7-28(27)23-30)17-16-33(29)38-18-20-39(21-19-38)34-9-5-4-8-32(34)36/h2-11,13-14,29-30,33H,12,15-25H2,1H3,(H,37,41)/t29-,33+/m0/s1
• InChIKey: VESMCDMBVCPZET-RYCFQHDISA-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-[(4-methoxyphenyl)methyl]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-[(4-methoxyphenyl)methyl]propanamide
• 别名: 3-{(3S*,4R*)-1-(2,3-dihydro-1H-inden-2-yl)-4-[4-(2-fluorophenyl)-1-piperazinyl]-3-piperidinyl}-N-(4-methoxybenzyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.598108
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8298009
• LogD (pH = 7.4): 2.9126215
• Log P: 5.2424617
• 摩尔折射率: 167.6301 cm^3
• 极化性: 64.211334 Å^3
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.79
• LOG S: -6.21
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 8