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

• ChemBase编号: 384162
• 分子式: C34H43FN4O2
• 平均质量: 558.7292232
• 单一同位素质量: 558.33700486
• SMILES: N1([C@H]2[C@H](CN(CC2)Cc2ccccc2)CCC(=O)NCCc2ccc(cc2)OC)CCN(c2c(F)cccc2)CC1
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)CC[C@H]1CN(CC[C@H]1N1CCN(CC1)c1ccccc1F)Cc1ccccc1
• InChI: InChI=1S/C34H43FN4O2/c1-41-30-14-11-27(12-15-30)17-19-36-34(40)16-13-29-26-37(25-28-7-3-2-4-8-28)20-18-32(29)38-21-23-39(24-22-38)33-10-6-5-9-31(33)35/h2-12,14-15,29,32H,13,16-26H2,1H3,(H,36,40)/t29-,32+/m0/s1
• InChIKey: BYVFSVJPVXRCIB-BHDXBOSCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.802089
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8604696
• LogD (pH = 7.4): 3.2971752
• Log P: 5.142806
• 摩尔折射率: 164.6503 cm^3
• 极化性: 63.256927 Å^3
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.93
• LOG S: -5.68
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 10