N-({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-3-(pyridin-2-yl)propanamide

• ChemBase编号: 370641
• 分子式: C24H33N3O2
• 平均质量: 395.53772
• 单一同位素质量: 395.25727731
• SMILES: C(=O)(N(CC1CN(CCc2ccc(cc2)OC)CCC1)C)CCc1ncccc1
• Canonical SMILES: COc1ccc(cc1)CCN1CCCC(C1)CN(C(=O)CCc1ccccn1)C
• InChI: InChI=1S/C24H33N3O2/c1-26(24(28)13-10-22-7-3-4-15-25-22)18-21-6-5-16-27(19-21)17-14-20-8-11-23(29-2)12-9-20/h3-4,7-9,11-12,15,21H,5-6,10,13-14,16-19H2,1-2H3
• InChIKey: ZQDACEHXUMFJIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-3-(pyridin-2-yl)propanamide
• IUPAC传统名: N-({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-3-(pyridin-2-yl)propanamide
• 别名: N-({1-[2-(4-methoxyphenyl)ethyl]-3-piperidinyl}methyl)-N-methyl-3-(2-pyridinyl)propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.57361716
• LogD (pH = 7.4): 0.9960205
• Log P: 2.7366426
• 摩尔折射率: 117.0026 cm^3
• 极化性: 45.576912 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: -3.6
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 8