N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-4-(piperidin-3-yl)benzamide

• ChemBase编号: 437500
• 分子式: C22H27N3O
• 平均质量: 349.46928
• 单一同位素质量: 349.2154125
• SMILES: N1(c2c(CC1)cccc2)CCNC(=O)c1ccc(cc1)C1CNCCC1
• Canonical SMILES: O=C(c1ccc(cc1)C1CCCNC1)NCCN1CCc2c1cccc2
• InChI: InChI=1S/C22H27N3O/c26-22(19-9-7-17(8-10-19)20-5-3-12-23-16-20)24-13-15-25-14-11-18-4-1-2-6-21(18)25/h1-2,4,6-10,20,23H,3,5,11-16H2,(H,24,26)
• InChIKey: XLMHVONVAHGHJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-4-(piperidin-3-yl)benzamide
• IUPAC传统名: N-[2-(2,3-dihydroindol-1-yl)ethyl]-4-(piperidin-3-yl)benzamide
• 别名: N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-4-piperidin-3-ylbenzamide

理论计算性质

JChem

• Acid pKa: 15.120499
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.04546663
• LogD (pH = 7.4): 0.6730901
• Log P: 3.180234
• 摩尔折射率: 107.2043 cm^3
• 极化性: 40.393215 Å^3
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.14
• LOG S: -4.43
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 5