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

• ChemBase编号: 706057
• 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)C1CCN(Cc2cnccc2)CC1
• Canonical SMILES: Cc1cccc2c1nc([nH]2)C1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C19H22N4/c1-14-4-2-6-17-18(14)22-19(21-17)16-7-10-23(11-8-16)13-15-5-3-9-20-12-15/h2-6,9,12,16H,7-8,10-11,13H2,1H3,(H,21,22)
• InChIKey: VOXFMQLHDYEELK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.866603
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.6652171
• LogD (pH = 7.4): 1.6054294
• Log P: 2.8894167
• 摩尔折射率: 92.6324 cm^3
• 极化性: 36.929623 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: 2.51
• LOG S: -1.27
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 3