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

• ChemBase编号: 317247
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: n1c([nH]c2c1c(ccc2)C)C1CCN(C(=O)C(N2C(=O)CCC2)C)CC1
• Canonical SMILES: O=C(C(N1CCCC1=O)C)N1CCC(CC1)c1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C20H26N4O2/c1-13-5-3-6-16-18(13)22-19(21-16)15-8-11-23(12-9-15)20(26)14(2)24-10-4-7-17(24)25/h3,5-6,14-15H,4,7-12H2,1-2H3,(H,21,22)
• InChIKey: RXWXVRBCIPGDTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[4-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-1-oxopropan-2-yl}pyrrolidin-2-one
• IUPAC传统名: 1-{1-[4-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-1-oxopropan-2-yl}pyrrolidin-2-one
• 别名: 1-{1-methyl-2-[4-(4-methyl-1H-benzimidazol-2-yl)-1-piperidinyl]-2-oxoethyl}-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 12.265123
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1682239
• LogD (pH = 7.4): 1.5164475
• Log P: 1.5236703
• 摩尔折射率: 99.5373 cm^3
• 极化性: 39.463043 Å^3
• 极化表面积: 69.3 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: 1.85
• LOG S: -3.36
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 3