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

• ChemBase编号: 594667
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: n1c([nH]c2c1c(ccc2)C)C1CCN(C(=O)CN2CCCC2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1nc2c([nH]1)cccc2C)CN1CCCC1
• InChI: InChI=1S/C19H26N4O/c1-14-5-4-6-16-18(14)21-19(20-16)15-7-11-23(12-8-15)17(24)13-22-9-2-3-10-22/h4-6,15H,2-3,7-13H2,1H3,(H,20,21)
• InChIKey: JXTWHUXWPNSTGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-2-(pyrrolidin-1-yl)ethan-1-one
• IUPAC传统名: 1-[4-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-2-(pyrrolidin-1-yl)ethanone
• 别名: 4-methyl-2-[1-(1-pyrrolidinylacetyl)-4-piperidinyl]-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 12.265151
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.9713057
• LogD (pH = 7.4): 1.1464502
• Log P: 1.9068062
• 摩尔折射率: 95.4179 cm^3
• 极化性: 37.95603 Å^3
• 极化表面积: 52.23 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: 2.66
• LOG S: -3.85
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3