N-cyclopropyl-3-{1-[1-(2-methoxyphenyl)propan-2-yl]piperidin-4-yl}propanamide

• ChemBase编号: 313536
• 分子式: C21H32N2O2
• 平均质量: 344.49098
• 单一同位素质量: 344.24637827
• SMILES: N1(C(Cc2c(OC)cccc2)C)CCC(CC1)CCC(=O)NC1CC1
• Canonical SMILES: COc1ccccc1CC(N1CCC(CC1)CCC(=O)NC1CC1)C
• InChI: InChI=1S/C21H32N2O2/c1-16(15-18-5-3-4-6-20(18)25-2)23-13-11-17(12-14-23)7-10-21(24)22-19-8-9-19/h3-6,16-17,19H,7-15H2,1-2H3,(H,22,24)
• InChIKey: FDCRTZTWYIAFGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-{1-[1-(2-methoxyphenyl)propan-2-yl]piperidin-4-yl}propanamide
• IUPAC传统名: N-cyclopropyl-3-{1-[1-(2-methoxyphenyl)propan-2-yl]piperidin-4-yl}propanamide
• 别名: N-cyclopropyl-3-{1-[2-(2-methoxyphenyl)-1-methylethyl]-4-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 16.042736
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.32569206
• LogD (pH = 7.4): 0.9848465
• Log P: 3.0507863
• 摩尔折射率: 101.7258 cm^3
• 极化性: 39.83336 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.81
• LOG S: -3.56
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 7