N,N-dimethyl-3-[4-(3-methylpyridin-4-yl)-1,4-diazepane-1-carbonyl]piperidine-1-carboxamide

• ChemBase编号: 712768
• 分子式: C20H31N5O2
• 平均质量: 373.49244
• 单一同位素质量: 373.24777526
• SMILES: C(=O)(N1CC(C(=O)N2CCN(c3c(cncc3)C)CCC2)CCC1)N(C)C
• Canonical SMILES: CN(C(=O)N1CCCC(C1)C(=O)N1CCCN(CC1)c1ccncc1C)C
• InChI: InChI=1S/C20H31N5O2/c1-16-14-21-8-7-18(16)23-10-5-11-24(13-12-23)19(26)17-6-4-9-25(15-17)20(27)22(2)3/h7-8,14,17H,4-6,9-13,15H2,1-3H3
• InChIKey: AQNXGECWXVLZPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-3-[4-(3-methylpyridin-4-yl)-1,4-diazepane-1-carbonyl]piperidine-1-carboxamide
• IUPAC传统名: N,N-dimethyl-3-[4-(3-methylpyridin-4-yl)-1,4-diazepane-1-carbonyl]piperidine-1-carboxamide
• 别名: N,N-dimethyl-3-{[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]carbonyl}-1-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.4902199
• LogD (pH = 7.4): -0.43002087
• Log P: 0.4942465
• 摩尔折射率: 106.8712 cm^3
• 极化性: 40.22074 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: 1.36
• LOG S: -3.08
• 极化表面积: 59.99 Å^2
• 可自由旋转的化学键: 2