N-({1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}methyl)-N-methylbutanamide

• ChemBase编号: 452999
• 分子式: C20H32N2O2
• 平均质量: 332.48028
• 单一同位素质量: 332.24637827
• SMILES: C(=O)(N(CC1CCN(CCc2ccc(cc2)OC)CC1)C)CCC
• Canonical SMILES: CCCC(=O)N(CC1CCN(CC1)CCc1ccc(cc1)OC)C
• InChI: InChI=1S/C20H32N2O2/c1-4-5-20(23)21(2)16-18-11-14-22(15-12-18)13-10-17-6-8-19(24-3)9-7-17/h6-9,18H,4-5,10-16H2,1-3H3
• InChIKey: SBCDZXKWGAUFDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}methyl)-N-methylbutanamide
• IUPAC传统名: N-({1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}methyl)-N-methylbutanamide
• 别名: N-({1-[2-(4-methoxyphenyl)ethyl]-4-piperidinyl}methyl)-N-methylbutanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.3288515
• LogD (pH = 7.4): 1.2312443
• Log P: 2.9050384
• 摩尔折射率: 99.5871 cm^3
• 极化性: 38.720898 Å^3
• 极化表面积: 32.78 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: 0
• Log P: 2.78
• LOG S: -2.63
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5