N-[2-(4-methoxyphenyl)ethyl]-N-[(1-methylpiperidin-4-yl)methyl]oxane-2-carboxamide

• ChemBase编号: 406942
• 分子式: C22H34N2O3
• 平均质量: 374.51696
• 单一同位素质量: 374.25694296
• SMILES: C(=O)(N(CC1CCN(CC1)C)CCc1ccc(cc1)OC)C1OCCCC1
• Canonical SMILES: COc1ccc(cc1)CCN(C(=O)C1CCCCO1)CC1CCN(CC1)C
• InChI: InChI=1S/C22H34N2O3/c1-23-13-10-19(11-14-23)17-24(22(25)21-5-3-4-16-27-21)15-12-18-6-8-20(26-2)9-7-18/h6-9,19,21H,3-5,10-17H2,1-2H3
• InChIKey: CWBNRDKLFCDKDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-methoxyphenyl)ethyl]-N-[(1-methylpiperidin-4-yl)methyl]oxane-2-carboxamide
• IUPAC传统名: N-[2-(4-methoxyphenyl)ethyl]-N-[(1-methylpiperidin-4-yl)methyl]oxane-2-carboxamide
• 别名: N-[2-(4-methoxyphenyl)ethyl]-N-[(1-methylpiperidin-4-yl)methyl]tetrahydro-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): -0.5286904
• LogD (pH = 7.4): 1.0858573
• Log P: 2.6481347
• 摩尔折射率: 108.6999 cm^3
• 极化性: 42.437218 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: 2.47
• LOG S: -4.04
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 7