6-oxo-1-propyl-N-(2,3,4,9-tetrahydro-1H-carbazol-6-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 600042
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: [nH]1c2c(c3c1ccc(c3)CNC(=O)C1CN(C(=O)CC1)CCC)CCCC2
• Canonical SMILES: CCCN1CC(CCC1=O)C(=O)NCc1ccc2c(c1)c1CCCCc1[nH]2
• InChI: InChI=1S/C22H29N3O2/c1-2-11-25-14-16(8-10-21(25)26)22(27)23-13-15-7-9-20-18(12-15)17-5-3-4-6-19(17)24-20/h7,9,12,16,24H,2-6,8,10-11,13-14H2,1H3,(H,23,27)
• InChIKey: XJNWACHXPDBSNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-oxo-1-propyl-N-(2,3,4,9-tetrahydro-1H-carbazol-6-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: 6-oxo-1-propyl-N-(6,7,8,9-tetrahydro-5H-carbazol-3-ylmethyl)piperidine-3-carboxamide
• 别名: 6-oxo-1-propyl-N-(2,3,4,9-tetrahydro-1H-carbazol-6-ylmethyl)piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.789588
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.802934
• LogD (pH = 7.4): 2.8029342
• Log P: 2.8029342
• 摩尔折射率: 107.0458 cm^3
• 极化性: 42.114433 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: 3.03
• LOG S: -4.47
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 5