N-[(1-methylpiperidin-3-yl)methyl]-N-(2-phenylethyl)-3-(pyridin-3-yl)propanamide

• ChemBase编号: 343975
• 分子式: C23H31N3O
• 平均质量: 365.51174
• 单一同位素质量: 365.24671263
• SMILES: C(=O)(N(CC1CN(CCC1)C)CCc1ccccc1)CCc1cnccc1
• Canonical SMILES: CN1CCCC(C1)CN(C(=O)CCc1cccnc1)CCc1ccccc1
• InChI: InChI=1S/C23H31N3O/c1-25-15-6-10-22(18-25)19-26(16-13-20-7-3-2-4-8-20)23(27)12-11-21-9-5-14-24-17-21/h2-5,7-9,14,17,22H,6,10-13,15-16,18-19H2,1H3
• InChIKey: FEOGDHNDGHFJKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methylpiperidin-3-yl)methyl]-N-(2-phenylethyl)-3-(pyridin-3-yl)propanamide
• IUPAC传统名: N-[(1-methylpiperidin-3-yl)methyl]-N-(2-phenylethyl)-3-(pyridin-3-yl)propanamide
• 别名: N-[(1-methyl-3-piperidinyl)methyl]-N-(2-phenylethyl)-3-(3-pyridinyl)propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.17686601
• LogD (pH = 7.4): 1.5786885
• Log P: 3.020398
• 摩尔折射率: 110.9632 cm^3
• 极化性: 43.155685 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.38
• LOG S: -3.5
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 8