1-(methoxymethyl)-N-[2-(4-phenylpiperidin-1-yl)ethyl]cyclopropane-1-carboxamide

• ChemBase编号: 521973
• 分子式: C19H28N2O2
• 平均质量: 316.43782
• 单一同位素质量: 316.21507815
• SMILES: C1(C(=O)NCCN2CCC(CC2)c2ccccc2)(CC1)COC
• Canonical SMILES: COCC1(CC1)C(=O)NCCN1CCC(CC1)c1ccccc1
• InChI: InChI=1S/C19H28N2O2/c1-23-15-19(9-10-19)18(22)20-11-14-21-12-7-17(8-13-21)16-5-3-2-4-6-16/h2-6,17H,7-15H2,1H3,(H,20,22)
• InChIKey: MMAAGXQVLNDSIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(methoxymethyl)-N-[2-(4-phenylpiperidin-1-yl)ethyl]cyclopropane-1-carboxamide
• IUPAC传统名: 1-(methoxymethyl)-N-[2-(4-phenylpiperidin-1-yl)ethyl]cyclopropane-1-carboxamide
• 别名: 1-(methoxymethyl)-N-[2-(4-phenylpiperidin-1-yl)ethyl]cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.860482
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.4478889
• LogD (pH = 7.4): 1.3262202
• Log P: 2.1813874
• 摩尔折射率: 92.5934 cm^3
• 极化性: 36.162296 Å^3
• 极化表面积: 41.57 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: 1
• Log P: 1.22
• LOG S: -2.55
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 7