N-(1-cycloheptylpiperidin-3-yl)-6-methylpyridine-2-carboxamide

• ChemBase编号: 548481
• 分子式: C19H29N3O
• 平均质量: 315.45306
• 单一同位素质量: 315.23106256
• SMILES: C(=O)(c1nc(ccc1)C)NC1CN(C2CCCCCC2)CCC1
• Canonical SMILES: Cc1cccc(n1)C(=O)NC1CCCN(C1)C1CCCCCC1
• InChI: InChI=1S/C19H29N3O/c1-15-8-6-12-18(20-15)19(23)21-16-9-7-13-22(14-16)17-10-4-2-3-5-11-17/h6,8,12,16-17H,2-5,7,9-11,13-14H2,1H3,(H,21,23)
• InChIKey: ATEOYJCUIPXQHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-cycloheptylpiperidin-3-yl)-6-methylpyridine-2-carboxamide
• IUPAC传统名: N-(1-cycloheptylpiperidin-3-yl)-6-methylpyridine-2-carboxamide
• 别名: N-(1-cycloheptyl-3-piperidinyl)-6-methyl-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.769982
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.23135273
• LogD (pH = 7.4): 1.23062
• Log P: 3.0751586
• 摩尔折射率: 92.9412 cm^3
• 极化性: 36.202805 Å^3
• 极化表面积: 45.23 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: 3
• 质子供体: 1
• Log P: 4.31
• LOG S: -4.21
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 3