N,N-dimethyl-4-{3-[(pyridin-2-ylmethyl)carbamoyl]piperidin-1-yl}piperidine-1-carboxamide

• ChemBase编号: 313497
• 分子式: C20H31N5O2
• 平均质量: 373.49244
• 单一同位素质量: 373.24777526
• SMILES: C(=O)(N1CCC(N2CC(C(=O)NCc3ncccc3)CCC2)CC1)N(C)C
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)N(C)C)NCc1ccccn1
• InChI: InChI=1S/C20H31N5O2/c1-23(2)20(27)24-12-8-18(9-13-24)25-11-5-6-16(15-25)19(26)22-14-17-7-3-4-10-21-17/h3-4,7,10,16,18H,5-6,8-9,11-15H2,1-2H3,(H,22,26)
• InChIKey: KBBQPJQNNPOKJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-4-{3-[(pyridin-2-ylmethyl)carbamoyl]piperidin-1-yl}piperidine-1-carboxamide
• IUPAC传统名: N,N-dimethyl-4-{3-[(pyridin-2-ylmethyl)carbamoyl]piperidin-1-yl}piperidine-1-carboxamide
• 别名: N~1~',N~1~'-dimethyl-N~3~-(pyridin-2-ylmethyl)-1,4'-bipiperidine-1',3-dicarboxamide

理论计算性质

JChem

• Acid pKa: 14.191863
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.594056
• LogD (pH = 7.4): -2.2596817
• Log P: -0.20829934
• 摩尔折射率: 105.0608 cm^3
• 极化性: 40.678677 Å^3
• 极化表面积: 68.78 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: 4
• 质子供体: 1
• Log P: 0.35
• LOG S: -2.23
• 极化表面积: 68.78 Å^2
• 可自由旋转的化学键: 4