N-[(1-cyclopropanecarbonylpiperidin-3-yl)methyl]-1-(2,3-dimethylphenyl)piperidin-4-amine

• ChemBase编号: 768531
• 分子式: C23H35N3O
• 平均质量: 369.5435
• 单一同位素质量: 369.27801276
• SMILES: N1(C(=O)C2CC2)CC(CNC2CCN(c3c(c(ccc3)C)C)CC2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CNC1CCN(CC1)c1cccc(c1C)C)C1CC1
• InChI: InChI=1S/C23H35N3O/c1-17-5-3-7-22(18(17)2)25-13-10-21(11-14-25)24-15-19-6-4-12-26(16-19)23(27)20-8-9-20/h3,5,7,19-21,24H,4,6,8-16H2,1-2H3
• InChIKey: LFXDNLCTRFMNMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-cyclopropanecarbonylpiperidin-3-yl)methyl]-1-(2,3-dimethylphenyl)piperidin-4-amine
• IUPAC传统名: N-[(1-cyclopropanecarbonylpiperidin-3-yl)methyl]-1-(2,3-dimethylphenyl)piperidin-4-amine
• 别名: N-{[1-(cyclopropylcarbonyl)piperidin-3-yl]methyl}-1-(2,3-dimethylphenyl)piperidin-4-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.021767166
• LogD (pH = 7.4): 0.43419388
• Log P: 3.2875447
• 摩尔折射率: 112.5661 cm^3
• 极化性: 43.181 Å^3
• 极化表面积: 35.58 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: 2
• 质子供体: 1
• Log P: 2.24
• LOG S: -3.81
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 5