N-[(3-chlorophenyl)methyl]-3-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]propanamide

• ChemBase编号: 517164
• 分子式: C22H31ClN2O
• 平均质量: 374.94734
• 单一同位素质量: 374.2124913
• SMILES: N1(CC2CC=CCC2)CCC(CCC(=O)NCc2cc(Cl)ccc2)CC1
• Canonical SMILES: O=C(NCc1cccc(c1)Cl)CCC1CCN(CC1)CC1CCC=CC1
• InChI: InChI=1S/C22H31ClN2O/c23-21-8-4-7-20(15-21)16-24-22(26)10-9-18-11-13-25(14-12-18)17-19-5-2-1-3-6-19/h1-2,4,7-8,15,18-19H,3,5-6,9-14,16-17H2,(H,24,26)
• InChIKey: GWAOZRGPDWLTSL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.976886
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.9038985
• LogD (pH = 7.4): 1.3811064
• Log P: 4.394063
• 摩尔折射率: 110.544 cm^3
• 极化性: 42.69198 Å^3
• 极化表面积: 32.34 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: 2
• 质子供体: 1
• Log P: 4.87
• LOG S: -5.21
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 7