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

• ChemBase编号: 817509
• 分子式: C26H29N3O3
• 平均质量: 431.52676
• 单一同位素质量: 431.2208918
• SMILES: C(=O)(N1CCC(Oc2cc(C(=O)NCCc3c[nH]c4c3cccc4)ccc2)CC1)C1CC1
• Canonical SMILES: O=C(N1CCC(CC1)Oc1cccc(c1)C(=O)NCCc1c[nH]c2c1cccc2)C1CC1
• InChI: InChI=1S/C26H29N3O3/c30-25(27-13-10-20-17-28-24-7-2-1-6-23(20)24)19-4-3-5-22(16-19)32-21-11-14-29(15-12-21)26(31)18-8-9-18/h1-7,16-18,21,28H,8-15H2,(H,27,30)
• InChIKey: RQSMVYAYDKPMQR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.585379
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.0352836
• LogD (pH = 7.4): 3.0352838
• Log P: 3.0352838
• 摩尔折射率: 124.0719 cm^3
• 极化性: 48.64248 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: -6.35
• 极化表面积: 74.43 Å^2
• 可自由旋转的化学键: 7