1-cycloheptyl-N-[(2-methylpyridin-4-yl)methyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 373866
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: N1(CC(C(=O)NCc2cc(ncc2)C)CCC1=O)C1CCCCCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C1CCCCCC1)NCc1ccnc(c1)C
• InChI: InChI=1S/C20H29N3O2/c1-15-12-16(10-11-21-15)13-22-20(25)17-8-9-19(24)23(14-17)18-6-4-2-3-5-7-18/h10-12,17-18H,2-9,13-14H2,1H3,(H,22,25)
• InChIKey: CTKCVAKSYGIHRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cycloheptyl-N-[(2-methylpyridin-4-yl)methyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-cycloheptyl-N-[(2-methylpyridin-4-yl)methyl]-6-oxopiperidine-3-carboxamide
• 别名: 1-cycloheptyl-N-[(2-methyl-4-pyridinyl)methyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.506641
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3647169
• LogD (pH = 7.4): 1.7573271
• Log P: 1.7660309
• 摩尔折射率: 97.2228 cm^3
• 极化性: 37.932602 Å^3
• 极化表面积: 62.3 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: 1
• Log P: 1.95
• LOG S: -2.07
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 4