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

• ChemBase编号: 329522
• 分子式: C24H33N3O2
• 平均质量: 395.53772
• 单一同位素质量: 395.25727731
• SMILES: C(=O)(N(CC1CCN(CC1)C)CCc1ccc(cc1)OC)CCc1cnccc1
• Canonical SMILES: COc1ccc(cc1)CCN(C(=O)CCc1cccnc1)CC1CCN(CC1)C
• InChI: InChI=1S/C24H33N3O2/c1-26-15-11-22(12-16-26)19-27(17-13-20-5-8-23(29-2)9-6-20)24(28)10-7-21-4-3-14-25-18-21/h3-6,8-9,14,18,22H,7,10-13,15-17,19H2,1-2H3
• InChIKey: NCKDMYBHYFLQEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-methoxyphenyl)ethyl]-N-[(1-methylpiperidin-4-yl)methyl]-3-(pyridin-3-yl)propanamide
• IUPAC传统名: N-[2-(4-methoxyphenyl)ethyl]-N-[(1-methylpiperidin-4-yl)methyl]-3-(pyridin-3-yl)propanamide
• 别名: N-[2-(4-methoxyphenyl)ethyl]-N-[(1-methyl-4-piperidinyl)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): -0.44756705
• LogD (pH = 7.4): 1.2575701
• Log P: 2.8211699
• 摩尔折射率: 117.5252 cm^3
• 极化性: 45.654366 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: 2.32
• LOG S: -3.06
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 8