N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-3-(pyridin-3-yl)propanamide

• ChemBase编号: 647571
• 分子式: C24H33N3O2
• 平均质量: 395.53772
• 单一同位素质量: 395.25727731
• SMILES: C(=O)(N(CC1CN(CCc2c(OC)cccc2)CCC1)C)CCc1cnccc1
• Canonical SMILES: COc1ccccc1CCN1CCCC(C1)CN(C(=O)CCc1cccnc1)C
• InChI: InChI=1S/C24H33N3O2/c1-26(24(28)12-11-20-7-5-14-25-17-20)18-21-8-6-15-27(19-21)16-13-22-9-3-4-10-23(22)29-2/h3-5,7,9-10,14,17,21H,6,8,11-13,15-16,18-19H2,1-2H3
• InChIKey: HPQSASWRFDYCHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-3-(pyridin-3-yl)propanamide
• IUPAC传统名: N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-3-(pyridin-3-yl)propanamide
• 别名: N-({1-[2-(2-methoxyphenyl)ethyl]-3-piperidinyl}methyl)-N-methyl-3-(3-pyridinyl)propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.40016252
• LogD (pH = 7.4): 1.3097486
• Log P: 2.8627264
• 摩尔折射率: 117.4264 cm^3
• 极化性: 45.577965 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.3
• LOG S: -3.43
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 8