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

• ChemBase编号: 818445
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: n1c([nH]c2c1c(ccc2)C)C1CN(c2cc(C(=O)NCC)ccn2)CCC1
• Canonical SMILES: CCNC(=O)c1ccnc(c1)N1CCCC(C1)c1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C21H25N5O/c1-3-22-21(27)15-9-10-23-18(12-15)26-11-5-7-16(13-26)20-24-17-8-4-6-14(2)19(17)25-20/h4,6,8-10,12,16H,3,5,7,11,13H2,1-2H3,(H,22,27)(H,24,25)
• InChIKey: OYFMOKAGLWOAIP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.7444515
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4668326
• LogD (pH = 7.4): 3.210731
• Log P: 3.2375531
• 摩尔折射率: 107.4015 cm^3
• 极化性: 41.16278 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: 0.73
• LOG S: -2.47
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 4