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

• ChemBase编号: 399528
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: n1c([nH]c2c1c(ccc2)C)C1CN(c2cc(C(=O)N)ccn2)CCC1
• Canonical SMILES: NC(=O)c1ccnc(c1)N1CCCC(C1)c1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C19H21N5O/c1-12-4-2-6-15-17(12)23-19(22-15)14-5-3-9-24(11-14)16-10-13(18(20)25)7-8-21-16/h2,4,6-8,10,14H,3,5,9,11H2,1H3,(H2,20,25)(H,22,23)
• InChIKey: LYIDRCMUKKQKGU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.722961
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8806394
• LogD (pH = 7.4): 2.630163
• Log P: 2.657069
• 摩尔折射率: 97.7562 cm^3
• 极化性: 37.475765 Å^3
• 极化表面积: 87.9 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: 2
• Log P: 2.24
• LOG S: -3.56
• 极化表面积: 87.9 Å^2
• 可自由旋转的化学键: 3