N,N-dimethyl-3-[4-(pyridin-3-yl)piperazine-1-carbonyl]piperidine-1-carboxamide

• ChemBase编号: 443274
• 分子式: C18H27N5O2
• 平均质量: 345.43928
• 单一同位素质量: 345.21647513
• SMILES: C(=O)(N1CC(C(=O)N2CCN(CC2)c2cnccc2)CCC1)N(C)C
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)N(C)C)N1CCN(CC1)c1cccnc1
• InChI: InChI=1S/C18H27N5O2/c1-20(2)18(25)23-8-4-5-15(14-23)17(24)22-11-9-21(10-12-22)16-6-3-7-19-13-16/h3,6-7,13,15H,4-5,8-12,14H2,1-2H3
• InChIKey: BPWUCMCSVZLIQR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.36691082
• LogD (pH = 7.4): -0.0848518
• Log P: -0.07913461
• 摩尔折射率: 96.9646 cm^3
• 极化性: 36.626095 Å^3
• 极化表面积: 59.99 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.38
• LOG S: -2.04
• 极化表面积: 59.99 Å^2
• 可自由旋转的化学键: 2