4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-[2-(3-methoxyphenyl)ethyl]benzamide

• ChemBase编号: 319783
• 分子式: C25H30N2O4
• 平均质量: 422.5167
• 单一同位素质量: 422.22055745
• SMILES: C(=O)(N1CCC(CC1)Oc1ccc(C(=O)NCCc2cc(OC)ccc2)cc1)C1CC1
• Canonical SMILES: COc1cccc(c1)CCNC(=O)c1ccc(cc1)OC1CCN(CC1)C(=O)C1CC1
• InChI: InChI=1S/C25H30N2O4/c1-30-23-4-2-3-18(17-23)11-14-26-24(28)19-7-9-21(10-8-19)31-22-12-15-27(16-13-22)25(29)20-5-6-20/h2-4,7-10,17,20,22H,5-6,11-16H2,1H3,(H,26,28)
• InChIKey: UHDNJQMJLOYGDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-[2-(3-methoxyphenyl)ethyl]benzamide
• IUPAC传统名: 4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-[2-(3-methoxyphenyl)ethyl]benzamide
• 别名: 4-{[1-(cyclopropylcarbonyl)-4-piperidinyl]oxy}-N-[2-(3-methoxyphenyl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 15.059774
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.77885
• LogD (pH = 7.4): 2.7788506
• Log P: 2.7788506
• 摩尔折射率: 119.4486 cm^3
• 极化性: 45.956203 Å^3
• 极化表面积: 67.87 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: 4
• 质子供体: 1
• Log P: 2.09
• LOG S: -5.53
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 7