N-(2-chlorophenyl)-3-{1-[(2,2-dimethyloxan-4-yl)methyl]piperidin-4-yl}propanamide

• ChemBase编号: 333948
• 分子式: C22H33ClN2O2
• 平均质量: 392.96262
• 单一同位素质量: 392.22305599
• SMILES: N(C(=O)CCC1CCN(CC2CC(OCC2)(C)C)CC1)c1c(Cl)cccc1
• Canonical SMILES: O=C(Nc1ccccc1Cl)CCC1CCN(CC1)CC1CCOC(C1)(C)C
• InChI: InChI=1S/C22H33ClN2O2/c1-22(2)15-18(11-14-27-22)16-25-12-9-17(10-13-25)7-8-21(26)24-20-6-4-3-5-19(20)23/h3-6,17-18H,7-16H2,1-2H3,(H,24,26)
• InChIKey: JWJZCOIOLQUPRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-chlorophenyl)-3-{1-[(2,2-dimethyloxan-4-yl)methyl]piperidin-4-yl}propanamide
• IUPAC传统名: N-(2-chlorophenyl)-3-{1-[(2,2-dimethyloxan-4-yl)methyl]piperidin-4-yl}propanamide
• 别名: N-(2-chlorophenyl)-3-{1-[(2,2-dimethyltetrahydro-2H-pyran-4-yl)methyl]-4-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 12.737725
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.569212
• LogD (pH = 7.4): 1.1696737
• Log P: 4.0537353
• 摩尔折射率: 112.9787 cm^3
• 极化性: 43.626293 Å^3
• 极化表面积: 41.57 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: 3
• 质子供体: 1
• Log P: 3.78
• LOG S: -5.23
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6