N,N-dimethyl-3-[1-(2-methyl-4-phenylpyridine-3-carbonyl)piperidin-3-yl]propanamide

• ChemBase编号: 537727
• 分子式: C23H29N3O2
• 平均质量: 379.49526
• 单一同位素质量: 379.22597718
• SMILES: c1(C(=O)N2CC(CCC(=O)N(C)C)CCC2)c(c2ccccc2)ccnc1C
• Canonical SMILES: O=C(N(C)C)CCC1CCCN(C1)C(=O)c1c(C)nccc1c1ccccc1
• InChI: InChI=1S/C23H29N3O2/c1-17-22(20(13-14-24-17)19-9-5-4-6-10-19)23(28)26-15-7-8-18(16-26)11-12-21(27)25(2)3/h4-6,9-10,13-14,18H,7-8,11-12,15-16H2,1-3H3
• InChIKey: ZVDWOGASYOAYBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-3-[1-(2-methyl-4-phenylpyridine-3-carbonyl)piperidin-3-yl]propanamide
• IUPAC传统名: N,N-dimethyl-3-[1-(2-methyl-4-phenylpyridine-3-carbonyl)piperidin-3-yl]propanamide
• 别名: N,N-dimethyl-3-{1-[(2-methyl-4-phenyl-3-pyridinyl)carbonyl]-3-piperidinyl}propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1509988
• LogD (pH = 7.4): 2.2552845
• Log P: 2.2568054
• 摩尔折射率: 111.5972 cm^3
• 极化性: 43.88744 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.45
• LOG S: -3.21
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 5