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

• ChemBase编号: 711074
• 分子式: C21H33N3O3
• 平均质量: 375.50502
• 单一同位素质量: 375.25219193
• SMILES: C(=O)(N(CC1CCN(CC1)C)CCc1ccc(cc1)OC)C1OCCNC1
• Canonical SMILES: COc1ccc(cc1)CCN(C(=O)C1CNCCO1)CC1CCN(CC1)C
• InChI: InChI=1S/C21H33N3O3/c1-23-11-7-18(8-12-23)16-24(21(25)20-15-22-10-14-27-20)13-9-17-3-5-19(26-2)6-4-17/h3-6,18,20,22H,7-16H2,1-2H3
• InChIKey: OATCJAKDMNVJSM-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]morpholine-2-carboxamide
• IUPAC传统名: N-[2-(4-methoxyphenyl)ethyl]-N-[(1-methylpiperidin-4-yl)methyl]morpholine-2-carboxamide
• 别名: N-[2-(4-methoxyphenyl)ethyl]-N-[(1-methylpiperidin-4-yl)methyl]morpholine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 17.987331
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.1083183
• LogD (pH = 7.4): -0.7973779
• Log P: 1.2618401
• 摩尔折射率: 107.3133 cm^3
• 极化性: 42.122185 Å^3
• 极化表面积: 54.04 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: 5
• 质子供体: 1
• Log P: 1.14
• LOG S: -2.91
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 7