N-[3-(2,3-dihydro-1H-indol-1-yl)propyl]-1-[3-(morpholin-4-yl)propyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 367004
• 分子式: C24H36N4O3
• 平均质量: 428.56764
• 单一同位素质量: 428.27874103
• SMILES: N1(C(=O)CCC(C(=O)NCCCN2c3c(CC2)cccc3)C1)CCCN1CCOCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCCN1CCOCC1)NCCCN1CCc2c1cccc2
• InChI: InChI=1S/C24H36N4O3/c29-23-8-7-21(19-28(23)13-4-11-26-15-17-31-18-16-26)24(30)25-10-3-12-27-14-9-20-5-1-2-6-22(20)27/h1-2,5-6,21H,3-4,7-19H2,(H,25,30)
• InChIKey: XRJCTPJVAUPLNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(2,3-dihydro-1H-indol-1-yl)propyl]-1-[3-(morpholin-4-yl)propyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: N-[3-(2,3-dihydroindol-1-yl)propyl]-1-[3-(morpholin-4-yl)propyl]-6-oxopiperidine-3-carboxamide
• 别名: N-[3-(2,3-dihydro-1H-indol-1-yl)propyl]-1-[3-(4-morpholinyl)propyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.855112
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7180882
• LogD (pH = 7.4): 0.63352203
• Log P: 0.7537376
• 摩尔折射率: 123.212 cm^3
• 极化性: 46.99248 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.3
• LOG S: -1.26
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 9