N-cyclopropyl-2-[4-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]pyridine-4-carboxamide

• ChemBase编号: 556911
• 分子式: C22H25N5O
• 平均质量: 375.4668
• 单一同位素质量: 375.20591045
• SMILES: n1c([nH]c2c1c(ccc2)C)C1CCN(c2cc(C(=O)NC3CC3)ccn2)CC1
• Canonical SMILES: O=C(c1ccnc(c1)N1CCC(CC1)c1nc2c([nH]1)cccc2C)NC1CC1
• InChI: InChI=1S/C22H25N5O/c1-14-3-2-4-18-20(14)26-21(25-18)15-8-11-27(12-9-15)19-13-16(7-10-23-19)22(28)24-17-5-6-17/h2-4,7,10,13,15,17H,5-6,8-9,11-12H2,1H3,(H,24,28)(H,25,26)
• InChIKey: PLCFUUSLKOIILQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-[4-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]pyridine-4-carboxamide
• IUPAC传统名: N-cyclopropyl-2-[4-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]pyridine-4-carboxamide
• 别名: N-cyclopropyl-2-[4-(4-methyl-1H-benzimidazol-2-yl)-1-piperidinyl]isonicotinamide

理论计算性质

JChem

• Acid pKa: 12.854169
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.350199
• LogD (pH = 7.4): 3.1569152
• Log P: 3.1904023
• 摩尔折射率: 110.0181 cm^3
• 极化性: 42.274235 Å^3
• 极化表面积: 73.91 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: 2
• Log P: 0.53
• LOG S: -2.39
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 4