N-methyl-3-[1-(3-phenoxypropanoyl)piperidin-3-yl]-N-[2-(pyridin-2-yl)ethyl]propanamide

• ChemBase编号: 556920
• 分子式: C25H33N3O3
• 平均质量: 423.54782
• 单一同位素质量: 423.25219193
• SMILES: N1(C(=O)CCOc2ccccc2)CC(CCC(=O)N(CCc2ncccc2)C)CCC1
• Canonical SMILES: O=C(N(CCc1ccccn1)C)CCC1CCCN(C1)C(=O)CCOc1ccccc1
• InChI: InChI=1S/C25H33N3O3/c1-27(18-14-22-9-5-6-16-26-22)24(29)13-12-21-8-7-17-28(20-21)25(30)15-19-31-23-10-3-2-4-11-23/h2-6,9-11,16,21H,7-8,12-15,17-20H2,1H3
• InChIKey: CMLSRIXDJHAJRW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.376936
• LogD (pH = 7.4): 2.420325
• Log P: 2.4209094
• 摩尔折射率: 120.6503 cm^3
• 极化性: 47.169792 Å^3
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.07
• LOG S: -4.33
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 10