1-{3-[4-(1H-imidazol-1-ylmethyl)piperidin-1-yl]propyl}-2-methyl-1H-1,3-benzodiazole

• ChemBase编号: 817848
• 分子式: C20H27N5
• 平均质量: 337.46188
• 单一同位素质量: 337.22664589
• SMILES: n1c(n(c2c1cccc2)CCCN1CCC(Cn2cncc2)CC1)C
• Canonical SMILES: Cc1nc2c(n1CCCN1CCC(CC1)Cn1cncc1)cccc2
• InChI: InChI=1S/C20H27N5/c1-17-22-19-5-2-3-6-20(19)25(17)11-4-10-23-12-7-18(8-13-23)15-24-14-9-21-16-24/h2-3,5-6,9,14,16,18H,4,7-8,10-13,15H2,1H3
• InChIKey: DKLVNQUPQUZWRN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 101.3809 cm^3
• 极化性: 40.06163 Å^3
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.3890584
• LogD (pH = 7.4): -0.3065275
• Log P: 2.0605383

Provided by Chembridge

• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 0
• Log P: 2.68
• LOG S: -3.82