4-oxo-N-[2-(propan-2-yl)phenyl]-4-{4-[1-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}butanamide

• ChemBase编号: 515443
• 分子式: C24H37N3O2
• 平均质量: 399.56948
• 单一同位素质量: 399.28857744
• SMILES: N1(C(=O)CCC(=O)Nc2c(C(C)C)cccc2)CCC(C(N2CCCC2)C)CC1
• Canonical SMILES: O=C(Nc1ccccc1C(C)C)CCC(=O)N1CCC(CC1)C(N1CCCC1)C
• InChI: InChI=1S/C24H37N3O2/c1-18(2)21-8-4-5-9-22(21)25-23(28)10-11-24(29)27-16-12-20(13-17-27)19(3)26-14-6-7-15-26/h4-5,8-9,18-20H,6-7,10-17H2,1-3H3,(H,25,28)
• InChIKey: ACIGYDCCGAYVEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-oxo-N-[2-(propan-2-yl)phenyl]-4-{4-[1-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}butanamide
• IUPAC传统名: N-(2-isopropylphenyl)-4-oxo-4-{4-[1-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}butanamide
• 别名: N-(2-isopropylphenyl)-4-oxo-4-[4-(1-pyrrolidin-1-ylethyl)piperidin-1-yl]butanamide

理论计算性质

JChem

• Acid pKa: 14.19707
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.25668654
• LogD (pH = 7.4): 0.2788442
• Log P: 3.2310169
• 摩尔折射率: 119.8496 cm^3
• 极化性: 45.875916 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.73
• LOG S: -4.45
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 7