1-(2-methoxyethyl)-N-[1-(3-methylphenyl)cyclopropyl]piperidine-4-carboxamide

• ChemBase编号: 843381
• 分子式: C19H28N2O2
• 平均质量: 316.43782
• 单一同位素质量: 316.21507815
• SMILES: C1(NC(=O)C2CCN(CC2)CCOC)(CC1)c1cc(ccc1)C
• Canonical SMILES: COCCN1CCC(CC1)C(=O)NC1(CC1)c1cccc(c1)C
• InChI: InChI=1S/C19H28N2O2/c1-15-4-3-5-17(14-15)19(8-9-19)20-18(22)16-6-10-21(11-7-16)12-13-23-2/h3-5,14,16H,6-13H2,1-2H3,(H,20,22)
• InChIKey: QPSJADPQTVOGJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-N-[1-(3-methylphenyl)cyclopropyl]piperidine-4-carboxamide
• IUPAC传统名: 1-(2-methoxyethyl)-N-[1-(3-methylphenyl)cyclopropyl]piperidine-4-carboxamide
• 别名: 1-(2-methoxyethyl)-N-[1-(3-methylphenyl)cyclopropyl]piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.221934
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.8276409
• LogD (pH = 7.4): 0.8473692
• Log P: 2.2602658
• 摩尔折射率: 92.887 cm^3
• 极化性: 36.15857 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: 2.56
• LOG S: -3.69
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6