4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]benzamide

• ChemBase编号: 322820
• 分子式: C26H30N2O5
• 平均质量: 450.5268
• 单一同位素质量: 450.21547207
• SMILES: C(=O)(N1CCC(CC1)Oc1ccc(C(=O)NCCC2Oc3c(OC2)cccc3)cc1)C1CC1
• Canonical SMILES: O=C(N1CCC(CC1)Oc1ccc(cc1)C(=O)NCCC1COc2c(O1)cccc2)C1CC1
• InChI: InChI=1S/C26H30N2O5/c29-25(27-14-11-22-17-31-23-3-1-2-4-24(23)33-22)18-7-9-20(10-8-18)32-21-12-15-28(16-13-21)26(30)19-5-6-19/h1-4,7-10,19,21-22H,5-6,11-17H2,(H,27,29)
• InChIKey: UOOLUSXKPCMAKX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.062999
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3579671
• LogD (pH = 7.4): 2.3579679
• Log P: 2.3579679
• 摩尔折射率: 123.1998 cm^3
• 极化性: 47.763035 Å^3
• 极化表面积: 77.1 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: 2.33
• LOG S: -5.95
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 7