3-{4-[(6-chloropyridin-3-yl)methyl]piperazine-1-carbonyl}-N,N-dimethylpiperidine-1-carboxamide

• ChemBase编号: 856557
• 分子式: C19H28ClN5O2
• 平均质量: 393.91092
• 单一同位素质量: 393.19315284
• SMILES: C(=O)(N1CC(C(=O)N2CCN(Cc3cnc(Cl)cc3)CC2)CCC1)N(C)C
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)N(C)C)N1CCN(CC1)Cc1ccc(nc1)Cl
• InChI: InChI=1S/C19H28ClN5O2/c1-22(2)19(27)25-7-3-4-16(14-25)18(26)24-10-8-23(9-11-24)13-15-5-6-17(20)21-12-15/h5-6,12,16H,3-4,7-11,13-14H2,1-2H3
• InChIKey: CINBUEBTIWECCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[(6-chloropyridin-3-yl)methyl]piperazine-1-carbonyl}-N,N-dimethylpiperidine-1-carboxamide
• IUPAC传统名: 3-{4-[(6-chloropyridin-3-yl)methyl]piperazine-1-carbonyl}-N,N-dimethylpiperidine-1-carboxamide
• 别名: 3-({4-[(6-chloro-3-pyridinyl)methyl]-1-piperazinyl}carbonyl)-N,N-dimethyl-1-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.2602082
• LogD (pH = 7.4): 0.5725688
• Log P: 0.5784401
• 摩尔折射率: 106.9448 cm^3
• 极化性: 40.796642 Å^3
• 极化表面积: 59.99 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.85
• LOG S: -2.8
• 极化表面积: 59.99 Å^2
• 可自由旋转的化学键: 3