N-[(3-chlorophenyl)methyl]-3-[3-ethyl-3-(hydroxymethyl)piperidin-1-yl]propanamide

• ChemBase编号: 478186
• 分子式: C18H27ClN2O2
• 平均质量: 338.87218
• 单一同位素质量: 338.17610579
• SMILES: C(=O)(CCN1CC(CO)(CCC1)CC)NCc1cc(Cl)ccc1
• Canonical SMILES: CCC1(CO)CCCN(C1)CCC(=O)NCc1cccc(c1)Cl
• InChI: InChI=1S/C18H27ClN2O2/c1-2-18(14-22)8-4-9-21(13-18)10-7-17(23)20-12-15-5-3-6-16(19)11-15/h3,5-6,11,22H,2,4,7-10,12-14H2,1H3,(H,20,23)
• InChIKey: IDVUPUPNYVDPMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-chlorophenyl)methyl]-3-[3-ethyl-3-(hydroxymethyl)piperidin-1-yl]propanamide
• IUPAC传统名: N-[(3-chlorophenyl)methyl]-3-[3-ethyl-3-(hydroxymethyl)piperidin-1-yl]propanamide
• 别名: N-(3-chlorobenzyl)-3-[3-ethyl-3-(hydroxymethyl)-1-piperidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.785574
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.93191177
• LogD (pH = 7.4): 0.46841282
• Log P: 2.4075541
• 摩尔折射率: 94.2958 cm^3
• 极化性: 36.9129 Å^3
• 极化表面积: 52.57 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: 2
• Log P: 2.61
• LOG S: -3.9
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 7