3-(2-oxopiperidin-1-yl)-N-(2,3,4,9-tetrahydro-1H-carbazol-6-ylmethyl)propanamide

• ChemBase编号: 730729
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: [nH]1c2c(c3c1ccc(c3)CNC(=O)CCN1C(=O)CCCC1)CCCC2
• Canonical SMILES: O=C(CCN1CCCCC1=O)NCc1ccc2c(c1)c1CCCCc1[nH]2
• InChI: InChI=1S/C21H27N3O2/c25-20(10-12-24-11-4-3-7-21(24)26)22-14-15-8-9-19-17(13-15)16-5-1-2-6-18(16)23-19/h8-9,13,23H,1-7,10-12,14H2,(H,22,25)
• InChIKey: ZDIQYTIHKXYPSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-oxopiperidin-1-yl)-N-(2,3,4,9-tetrahydro-1H-carbazol-6-ylmethyl)propanamide
• IUPAC传统名: 3-(2-oxopiperidin-1-yl)-N-(6,7,8,9-tetrahydro-5H-carbazol-3-ylmethyl)propanamide
• 别名: 3-(2-oxo-1-piperidinyl)-N-(2,3,4,9-tetrahydro-1H-carbazol-6-ylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.813793
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.2599478
• LogD (pH = 7.4): 2.259948
• Log P: 2.259948
• 摩尔折射率: 102.4713 cm^3
• 极化性: 40.270496 Å^3
• 极化表面积: 65.2 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: 3.15
• LOG S: -4.09
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 5