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

• ChemBase编号: 343851
• 分子式: C18H26N4
• 平均质量: 298.42584
• 单一同位素质量: 298.21574685
• SMILES: n1c([nH]c2c1c(ccc2)C)C1CCN(CC2CNCC2)CC1
• Canonical SMILES: Cc1cccc2c1nc([nH]2)C1CCN(CC1)CC1CNCC1
• InChI: InChI=1S/C18H26N4/c1-13-3-2-4-16-17(13)21-18(20-16)15-6-9-22(10-7-15)12-14-5-8-19-11-14/h2-4,14-15,19H,5-12H2,1H3,(H,20,21)
• InChIKey: VCBGGZMCJNSKER-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.880475
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -4.5085974
• LogD (pH = 7.4): -2.1264553
• Log P: 1.9426997
• 摩尔折射率: 90.4513 cm^3
• 极化性: 36.39748 Å^3
• 极化表面积: 43.95 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: 2.45
• LOG S: -2.46
• 极化表面积: 43.95 Å^2
• 可自由旋转的化学键: 3