3-{1-[1-(4-chlorophenyl)cyclobutanecarbonyl]piperidin-3-yl}-N-cyclopropylpropanamide

• ChemBase编号: 609844
• 分子式: C22H29ClN2O2
• 平均质量: 388.93086
• 单一同位素质量: 388.19175586
• SMILES: C(=O)(N1CC(CCC(=O)NC2CC2)CCC1)C1(c2ccc(cc2)Cl)CCC1
• Canonical SMILES: O=C(NC1CC1)CCC1CCCN(C1)C(=O)C1(CCC1)c1ccc(cc1)Cl
• InChI: InChI=1S/C22H29ClN2O2/c23-18-7-5-17(6-8-18)22(12-2-13-22)21(27)25-14-1-3-16(15-25)4-11-20(26)24-19-9-10-19/h5-8,16,19H,1-4,9-15H2,(H,24,26)
• InChIKey: IGLJYSHAWQVFSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[1-(4-chlorophenyl)cyclobutanecarbonyl]piperidin-3-yl}-N-cyclopropylpropanamide
• IUPAC传统名: 3-{1-[1-(4-chlorophenyl)cyclobutanecarbonyl]piperidin-3-yl}-N-cyclopropylpropanamide
• 别名: 3-(1-{[1-(4-chlorophenyl)cyclobutyl]carbonyl}-3-piperidinyl)-N-cyclopropylpropanamide

理论计算性质

JChem

• Acid pKa: 15.580028
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.6018236
• LogD (pH = 7.4): 3.601824
• Log P: 3.601824
• 摩尔折射率: 107.0714 cm^3
• 极化性: 41.887764 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.44
• LOG S: -5.11
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6