N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N,4-dimethyl-2-oxopentanamide

• ChemBase编号: 356059
• 分子式: C22H34N2O3
• 平均质量: 374.51696
• 单一同位素质量: 374.25694296
• SMILES: C(=O)(C(=O)CC(C)C)N(CC1CN(CCc2c(OC)cccc2)CCC1)C
• Canonical SMILES: COc1ccccc1CCN1CCCC(C1)CN(C(=O)C(=O)CC(C)C)C
• InChI: InChI=1S/C22H34N2O3/c1-17(2)14-20(25)22(26)23(3)15-18-8-7-12-24(16-18)13-11-19-9-5-6-10-21(19)27-4/h5-6,9-10,17-18H,7-8,11-16H2,1-4H3
• InChIKey: OHJPGXYFOSHFIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N,4-dimethyl-2-oxopentanamide
• IUPAC传统名: N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N,4-dimethyl-2-oxopentanamide
• 别名: N-({1-[2-(2-methoxyphenyl)ethyl]-3-piperidinyl}methyl)-N,4-dimethyl-2-oxopentanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8242829
• LogD (pH = 7.4): 2.5970562
• Log P: 3.5228338
• 摩尔折射率: 109.3829 cm^3
• 极化性: 42.47121 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.92
• LOG S: -2.61
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 7