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

• ChemBase编号: 729222
• 分子式: C21H31N5O
• 平均质量: 369.50374
• 单一同位素质量: 369.25286064
• SMILES: n1c([nH]c2c1c(ccc2)C)C1CCN(C(=O)CN2CC(CC2)N(C)C)CC1
• Canonical SMILES: CN(C1CCN(C1)CC(=O)N1CCC(CC1)c1nc2c([nH]1)cccc2C)C
• InChI: InChI=1S/C21H31N5O/c1-15-5-4-6-18-20(15)23-21(22-18)16-7-11-26(12-8-16)19(27)14-25-10-9-17(13-25)24(2)3/h4-6,16-17H,7-14H2,1-3H3,(H,22,23)
• InChIKey: AUFQJEHBSPHXHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(dimethylamino)pyrrolidin-1-yl]-1-[4-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-[3-(dimethylamino)pyrrolidin-1-yl]-1-[4-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]ethanone
• 别名: N,N-dimethyl-1-{2-[4-(4-methyl-1H-benzimidazol-2-yl)-1-piperidinyl]-2-oxoethyl}-3-pyrrolidinamine

理论计算性质

JChem

• Acid pKa: 12.265491
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.20232
• LogD (pH = 7.4): -0.33075
• Log P: 1.4678552
• 摩尔折射率: 108.4626 cm^3
• 极化性: 43.16958 Å^3
• 极化表面积: 55.47 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: 4
• 质子供体: 1
• Log P: 2.04
• LOG S: -3.64
• 极化表面积: 55.47 Å^2
• 可自由旋转的化学键: 4