N-cycloheptyl-2-hydroxy-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide

• ChemBase编号: 723092
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: C(=O)(c1c(nccc1)O)N(Cc1cnccc1)C1CCCCCC1
• Canonical SMILES: Oc1ncccc1C(=O)N(C1CCCCCC1)Cc1cccnc1
• InChI: InChI=1S/C19H23N3O2/c23-18-17(10-6-12-21-18)19(24)22(14-15-7-5-11-20-13-15)16-8-3-1-2-4-9-16/h5-7,10-13,16H,1-4,8-9,14H2,(H,21,23)
• InChIKey: NRDHIROZGMEBKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cycloheptyl-2-hydroxy-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide
• IUPAC传统名: N-cycloheptyl-2-hydroxy-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide
• 别名: N-cycloheptyl-2-hydroxy-N-(pyridin-3-ylmethyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 10.011031
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6728137
• LogD (pH = 7.4): 3.743041
• Log P: 3.7450979
• 摩尔折射率: 93.1382 cm^3
• 极化性: 35.56873 Å^3
• 极化表面积: 66.32 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: 4
• 质子供体: 1
• Log P: 3.16
• LOG S: -2.97
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 4