N-(2,3-dimethylphenyl)-3-oxo-3-{4-[1-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}propanamide

• ChemBase编号: 771025
• 分子式: C22H33N3O2
• 平均质量: 371.51632
• 单一同位素质量: 371.25727731
• SMILES: C(=O)(N1CCC(C(N2CCCC2)C)CC1)CC(=O)Nc1c(c(ccc1)C)C
• Canonical SMILES: CC(N1CCCC1)C1CCN(CC1)C(=O)CC(=O)Nc1cccc(c1C)C
• InChI: InChI=1S/C22H33N3O2/c1-16-7-6-8-20(17(16)2)23-21(26)15-22(27)25-13-9-19(10-14-25)18(3)24-11-4-5-12-24/h6-8,18-19H,4-5,9-15H2,1-3H3,(H,23,26)
• InChIKey: ZLMLAZDSAXEULW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dimethylphenyl)-3-oxo-3-{4-[1-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}propanamide
• IUPAC传统名: N-(2,3-dimethylphenyl)-3-oxo-3-{4-[1-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}propanamide
• 别名: N-(2,3-dimethylphenyl)-3-oxo-3-[4-(1-pyrrolidin-1-ylethyl)piperidin-1-yl]propanamide

理论计算性质

JChem

• Acid pKa: 13.143
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.4074871
• LogD (pH = 7.4): 0.12804429
• Log P: 3.0802164
• 摩尔折射率: 111.192 cm^3
• 极化性: 42.11377 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.28
• LOG S: -3.85
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5