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

• ChemBase编号: 598009
• 分子式: C22H34N2O3
• 平均质量: 374.51696
• 单一同位素质量: 374.25694296
• SMILES: C(=O)(N(CC1CCN(CCc2c(OC)cccc2)CC1)C)C1OCCCC1
• Canonical SMILES: COc1ccccc1CCN1CCC(CC1)CN(C(=O)C1CCCCO1)C
• InChI: InChI=1S/C22H34N2O3/c1-23(22(25)21-9-5-6-16-27-21)17-18-10-13-24(14-11-18)15-12-19-7-3-4-8-20(19)26-2/h3-4,7-8,18,21H,5-6,9-17H2,1-2H3
• InChIKey: NQTIFFYXKNAHEN-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-methyloxane-2-carboxamide
• IUPAC传统名: N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-4-yl}methyl)-N-methyloxane-2-carboxamide
• 别名: N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-4-yl}methyl)-N-methyltetrahydro-2H-pyran-2-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.46365303
• LogD (pH = 7.4): 1.1974071
• Log P: 2.6481347
• 摩尔折射率: 108.6999 cm^3
• 极化性: 42.361774 Å^3
• 极化表面积: 42.01 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: 2.23
• LOG S: -3.83
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 7