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

• ChemBase编号: 441015
• 分子式: C21H28N2O3
• 平均质量: 356.45862
• 单一同位素质量: 356.20999277
• SMILES: C(=O)(N(CC1CCN(CCc2c(OC)cccc2)CC1)C)c1occc1
• Canonical SMILES: COc1ccccc1CCN1CCC(CC1)CN(C(=O)c1ccco1)C
• InChI: InChI=1S/C21H28N2O3/c1-22(21(24)20-8-5-15-26-20)16-17-9-12-23(13-10-17)14-11-18-6-3-4-7-19(18)25-2/h3-8,15,17H,9-14,16H2,1-2H3
• InChIKey: DYTIGPJXFVYJJU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.43743277
• LogD (pH = 7.4): 1.2236274
• Log P: 2.6743548
• 摩尔折射率: 103.4206 cm^3
• 极化性: 39.438213 Å^3
• 极化表面积: 45.92 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: 4
• 质子供体: 0
• Log P: 2.48
• LOG S: -2.99
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 6