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

• ChemBase编号: 487148
• 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)c1cc(C2CNCCC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)C1CCCNC1)NCCN1CCc2c1cccc2
• InChI: InChI=1S/C22H27N3O/c26-22(19-7-3-6-18(15-19)20-8-4-11-23-16-20)24-12-14-25-13-10-17-5-1-2-9-21(17)25/h1-3,5-7,9,15,20,23H,4,8,10-14,16H2,(H,24,26)
• InChIKey: ZZVJWGVQQJRONB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.996576
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.043233328
• LogD (pH = 7.4): 0.7061705
• 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