2-(1-ethylpiperidin-4-yl)-1-[2-(1-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]ethan-1-one

• ChemBase编号: 669733
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: c1(nc2c(n1C)cccc2)C1N(C(=O)CC2CCN(CC2)CC)CCC1
• Canonical SMILES: CCN1CCC(CC1)CC(=O)N1CCCC1c1nc2c(n1C)cccc2
• InChI: InChI=1S/C21H30N4O/c1-3-24-13-10-16(11-14-24)15-20(26)25-12-6-9-19(25)21-22-17-7-4-5-8-18(17)23(21)2/h4-5,7-8,16,19H,3,6,9-15H2,1-2H3
• InChIKey: JBJKIWNJARTANF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-ethylpiperidin-4-yl)-1-[2-(1-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(1-ethylpiperidin-4-yl)-1-[2-(1-methyl-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]ethanone
• 别名: 2-{1-[(1-ethyl-4-piperidinyl)acetyl]-2-pyrrolidinyl}-1-methyl-1H-benzimidazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.92984647
• LogD (pH = 7.4): 0.7191634
• Log P: 2.3744266
• 摩尔折射率: 104.3424 cm^3
• 极化性: 41.642254 Å^3
• 极化表面积: 41.37 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: 0
• Log P: 2.91
• LOG S: -4.27
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4