N,N-dimethyl-4-{4-[(3-methylpyridin-2-yl)methyl]piperazine-1-carbonyl}piperidine-1-carboxamide

• ChemBase编号: 457211
• 分子式: C20H31N5O2
• 平均质量: 373.49244
• 单一同位素质量: 373.24777526
• SMILES: C(=O)(N1CCC(C(=O)N2CCN(Cc3ncccc3C)CC2)CC1)N(C)C
• Canonical SMILES: O=C(N1CCN(CC1)Cc1ncccc1C)C1CCN(CC1)C(=O)N(C)C
• InChI: InChI=1S/C20H31N5O2/c1-16-5-4-8-21-18(16)15-23-11-13-24(14-12-23)19(26)17-6-9-25(10-7-17)20(27)22(2)3/h4-5,8,17H,6-7,9-15H2,1-3H3
• InChIKey: XCWMIULPTMOEOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-4-{4-[(3-methylpyridin-2-yl)methyl]piperazine-1-carbonyl}piperidine-1-carboxamide
• IUPAC传统名: N,N-dimethyl-4-{4-[(3-methylpyridin-2-yl)methyl]piperazine-1-carbonyl}piperidine-1-carboxamide
• 别名: N,N-dimethyl-4-({4-[(3-methyl-2-pyridinyl)methyl]-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): -0.33013135
• LogD (pH = 7.4): 0.18054882
• Log P: 0.19320412
• 摩尔折射率: 105.7517 cm^3
• 极化性: 40.60316 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: 0.59
• LOG S: -1.13
• 极化表面积: 59.99 Å^2
• 可自由旋转的化学键: 3