N,N-dimethyl-3-{3-oxo-3-[4-(pyridin-2-yl)piperazin-1-yl]propyl}piperidine-1-carboxamide

• ChemBase编号: 502720
• 分子式: C20H31N5O2
• 平均质量: 373.49244
• 单一同位素质量: 373.24777526
• SMILES: C(=O)(N1CC(CCC(=O)N2CCN(c3ncccc3)CC2)CCC1)N(C)C
• Canonical SMILES: O=C(N1CCN(CC1)c1ccccn1)CCC1CCCN(C1)C(=O)N(C)C
• InChI: InChI=1S/C20H31N5O2/c1-22(2)20(27)25-11-5-6-17(16-25)8-9-19(26)24-14-12-23(13-15-24)18-7-3-4-10-21-18/h3-4,7,10,17H,5-6,8-9,11-16H2,1-2H3
• InChIKey: QZDOZDMLZXYBCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-3-{3-oxo-3-[4-(pyridin-2-yl)piperazin-1-yl]propyl}piperidine-1-carboxamide
• IUPAC传统名: N,N-dimethyl-3-{3-oxo-3-[4-(pyridin-2-yl)piperazin-1-yl]propyl}piperidine-1-carboxamide
• 别名: N,N-dimethyl-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]piperidine-1-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.20350061
• LogD (pH = 7.4): 1.0286032
• Log P: 1.0705394
• 摩尔折射率: 106.5312 cm^3
• 极化性: 40.30027 Å^3
• 极化表面积: 59.99 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.11
• LOG S: -2.87
• 极化表面积: 59.99 Å^2
• 可自由旋转的化学键: 4