N-[(3-chlorophenyl)methyl]-3-[1-(cyclohex-3-ene-1-carbonyl)piperidin-4-yl]propanamide

• ChemBase编号: 758968
• 分子式: C22H29ClN2O2
• 平均质量: 388.93086
• 单一同位素质量: 388.19175586
• SMILES: C(=O)(N1CCC(CC1)CCC(=O)NCc1cc(Cl)ccc1)C1CC=CCC1
• Canonical SMILES: O=C(NCc1cccc(c1)Cl)CCC1CCN(CC1)C(=O)C1CCC=CC1
• InChI: InChI=1S/C22H29ClN2O2/c23-20-8-4-5-18(15-20)16-24-21(26)10-9-17-11-13-25(14-12-17)22(27)19-6-2-1-3-7-19/h1-2,4-5,8,15,17,19H,3,6-7,9-14,16H2,(H,24,26)
• InChIKey: RFDAUOIHMHNQRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-chlorophenyl)methyl]-3-[1-(cyclohex-3-ene-1-carbonyl)piperidin-4-yl]propanamide
• IUPAC传统名: N-[(3-chlorophenyl)methyl]-3-[1-(cyclohex-3-ene-1-carbonyl)piperidin-4-yl]propanamide
• 别名: N-(3-chlorobenzyl)-3-[1-(3-cyclohexen-1-ylcarbonyl)-4-piperidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.813235
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.6201751
• LogD (pH = 7.4): 3.6201763
• Log P: 3.6201763
• 摩尔折射率: 110.2724 cm^3
• 极化性: 42.37085 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: 3.02
• LOG S: -5.3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6