4-methyl-2-[1-(pyridin-3-ylmethyl)piperidin-3-yl]-1H-1,3-benzodiazole

• ChemBase编号: 647804
• 分子式: C19H22N4
• 平均质量: 306.40478
• 单一同位素质量: 306.18444672
• SMILES: n1c([nH]c2c1c(ccc2)C)C1CN(Cc2cnccc2)CCC1
• Canonical SMILES: Cc1cccc2c1nc([nH]2)C1CCCN(C1)Cc1cccnc1
• InChI: InChI=1S/C19H22N4/c1-14-5-2-8-17-18(14)22-19(21-17)16-7-4-10-23(13-16)12-15-6-3-9-20-11-15/h2-3,5-6,8-9,11,16H,4,7,10,12-13H2,1H3,(H,21,22)
• InChIKey: FOTSGSMLCDHARM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-[1-(pyridin-3-ylmethyl)piperidin-3-yl]-1H-1,3-benzodiazole
• IUPAC传统名: 4-methyl-2-[1-(pyridin-3-ylmethyl)piperidin-3-yl]-1H-1,3-benzodiazole
• 别名: 4-methyl-2-[1-(3-pyridinylmethyl)-3-piperidinyl]-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 12.760001
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.39471877
• LogD (pH = 7.4): 1.5997795
• Log P: 3.045324
• 摩尔折射率: 92.4784 cm^3
• 极化性: 36.92946 Å^3
• 极化表面积: 44.81 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: 1
• Log P: 2.61
• LOG S: -1.36
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 3