2-chloro-N-[(1-cyclopropanecarbonylpiperidin-3-yl)methyl]pyridine-4-carboxamide

• ChemBase编号: 507088
• 分子式: C16H20ClN3O2
• 平均质量: 321.8019
• 单一同位素质量: 321.12440458
• SMILES: N1(C(=O)C2CC2)CC(CNC(=O)c2cc(ncc2)Cl)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CNC(=O)c1ccnc(c1)Cl)C1CC1
• InChI: InChI=1S/C16H20ClN3O2/c17-14-8-13(5-6-18-14)15(21)19-9-11-2-1-7-20(10-11)16(22)12-3-4-12/h5-6,8,11-12H,1-4,7,9-10H2,(H,19,21)
• InChIKey: FAOHWLCPFCTQMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-[(1-cyclopropanecarbonylpiperidin-3-yl)methyl]pyridine-4-carboxamide
• IUPAC传统名: 2-chloro-N-[(1-cyclopropanecarbonylpiperidin-3-yl)methyl]pyridine-4-carboxamide
• 别名: 2-chloro-N-{[1-(cyclopropylcarbonyl)-3-piperidinyl]methyl}isonicotinamide

理论计算性质

JChem

• Acid pKa: 13.808513
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1897647
• LogD (pH = 7.4): 1.1897656
• Log P: 1.1897658
• 摩尔折射率: 85.583 cm^3
• 极化性: 32.412483 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: 0.53
• LOG S: -3.84
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 4