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

• ChemBase编号: 857666
• 分子式: C26H29N3O3
• 平均质量: 431.52676
• 单一同位素质量: 431.2208918
• SMILES: C(=O)(N1CCC(CC1)Oc1ccc(C(=O)NCCc2c[nH]c3c2cccc3)cc1)C1CC1
• Canonical SMILES: O=C(N1CCC(CC1)Oc1ccc(cc1)C(=O)NCCc1c[nH]c2c1cccc2)C1CC1
• InChI: InChI=1S/C26H29N3O3/c30-25(27-14-11-20-17-28-24-4-2-1-3-23(20)24)18-7-9-21(10-8-18)32-22-12-15-29(16-13-22)26(31)19-5-6-19/h1-4,7-10,17,19,22,28H,5-6,11-16H2,(H,27,30)
• InChIKey: VXOXRWOHAGCEIJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.026245
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.0352833
• LogD (pH = 7.4): 3.0352838
• Log P: 3.0352838
• 摩尔折射率: 124.0719 cm^3
• 极化性: 48.641857 Å^3
• 极化表面积: 74.43 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: 3
• 质子供体: 2
• Log P: 2.16
• LOG S: -6.32
• 极化表面积: 74.43 Å^2
• 可自由旋转的化学键: 7