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

• ChemBase编号: 711989
• 分子式: C20H32N2O2
• 平均质量: 332.48028
• 单一同位素质量: 332.24637827
• SMILES: C(=O)(CCN1CC(CCc2cc(OC)ccc2)CCC1)NC(C)C
• Canonical SMILES: COc1cccc(c1)CCC1CCCN(C1)CCC(=O)NC(C)C
• InChI: InChI=1S/C20H32N2O2/c1-16(2)21-20(23)11-13-22-12-5-7-18(15-22)10-9-17-6-4-8-19(14-17)24-3/h4,6,8,14,16,18H,5,7,9-13,15H2,1-3H3,(H,21,23)
• InChIKey: SGUPFTSUGOYIIF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.050762
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.24820928
• LogD (pH = 7.4): 0.8893119
• Log P: 3.175891
• 摩尔折射率: 99.0322 cm^3
• 极化性: 38.722366 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: 3.63
• LOG S: -4.72
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 8