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

• ChemBase编号: 790836
• 分子式: C18H27N5O2
• 平均质量: 345.43928
• 单一同位素质量: 345.21647513
• SMILES: C(=O)(C1CN(C(=O)N)CCC1)N1CCN(c2c(cncc2)C)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)N)N1CCCN(CC1)c1ccncc1C
• InChI: InChI=1S/C18H27N5O2/c1-14-12-20-6-5-16(14)21-8-3-9-22(11-10-21)17(24)15-4-2-7-23(13-15)18(19)25/h5-6,12,15H,2-4,7-11,13H2,1H3,(H2,19,25)
• InChIKey: PHNIKWAXENIYJB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.866376
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.93757194
• LogD (pH = 7.4): -0.877373
• Log P: 0.046894383
• 摩尔折射率: 97.0778 cm^3
• 极化性: 36.547077 Å^3
• 极化表面积: 82.77 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: 1
• Log P: -0.34
• LOG S: -2.74
• 极化表面积: 82.77 Å^2
• 可自由旋转的化学键: 2