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

• ChemBase编号: 318424
• 分子式: C19H22N4
• 平均质量: 306.40478
• 单一同位素质量: 306.18444672
• SMILES: n1c([nH]c2c1cccc2)CC1CN(Cc2cnccc2)CCC1
• Canonical SMILES: c1ccc(cn1)CN1CCCC(C1)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C19H22N4/c1-2-8-18-17(7-1)21-19(22-18)11-15-6-4-10-23(13-15)14-16-5-3-9-20-12-16/h1-3,5,7-9,12,15H,4,6,10-11,13-14H2,(H,21,22)
• InChIKey: RNVWEUOFOKCMSZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.517567
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0203093
• LogD (pH = 7.4): 1.0501313
• Log P: 2.6425505
• 摩尔折射率: 92.0893 cm^3
• 极化性: 37.01102 Å^3
• 极化表面积: 44.81 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: 1
• Log P: 2.31
• LOG S: -1.1
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 4