3-{1-[(3-cyanophenyl)methyl]piperidin-4-yl}-N-(3-methoxyphenyl)propanamide

• ChemBase编号: 627542
• 分子式: C23H27N3O2
• 平均质量: 377.47938
• 单一同位素质量: 377.21032712
• SMILES: N#Cc1cc(CN2CCC(CCC(=O)Nc3cc(OC)ccc3)CC2)ccc1
• Canonical SMILES: COc1cccc(c1)NC(=O)CCC1CCN(CC1)Cc1cccc(c1)C#N
• InChI: InChI=1S/C23H27N3O2/c1-28-22-7-3-6-21(15-22)25-23(27)9-8-18-10-12-26(13-11-18)17-20-5-2-4-19(14-20)16-24/h2-7,14-15,18H,8-13,17H2,1H3,(H,25,27)
• InChIKey: FTYPKRBOODTCQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(3-cyanophenyl)methyl]piperidin-4-yl}-N-(3-methoxyphenyl)propanamide
• IUPAC传统名: 3-{1-[(3-cyanophenyl)methyl]piperidin-4-yl}-N-(3-methoxyphenyl)propanamide
• 别名: 3-[1-(3-cyanobenzyl)piperidin-4-yl]-N-(3-methoxyphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 13.785157
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.74066216
• LogD (pH = 7.4): 2.451087
• Log P: 3.7536502
• 摩尔折射率: 112.6208 cm^3
• 极化性: 42.84167 Å^3
• 极化表面积: 65.36 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.18
• LOG S: -4.93
• 极化表面积: 65.36 Å^2
• 可自由旋转的化学键: 7