N-[(1-methyl-2,3-dihydro-1H-indol-5-yl)methyl]-1-[3-(morpholin-4-yl)propyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 537379
• 分子式: C23H34N4O3
• 平均质量: 414.54106
• 单一同位素质量: 414.26309097
• SMILES: N1(C(=O)CCC(C(=O)NCc2cc3c(N(CC3)C)cc2)C1)CCCN1CCOCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCCN1CCOCC1)NCc1ccc2c(c1)CCN2C
• InChI: InChI=1S/C23H34N4O3/c1-25-10-7-19-15-18(3-5-21(19)25)16-24-23(29)20-4-6-22(28)27(17-20)9-2-8-26-11-13-30-14-12-26/h3,5,15,20H,2,4,6-14,16-17H2,1H3,(H,24,29)
• InChIKey: ALGPXHVRQSXACH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methyl-2,3-dihydro-1H-indol-5-yl)methyl]-1-[3-(morpholin-4-yl)propyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: N-[(1-methyl-2,3-dihydroindol-5-yl)methyl]-1-[3-(morpholin-4-yl)propyl]-6-oxopiperidine-3-carboxamide
• 别名: N-[(1-methyl-2,3-dihydro-1H-indol-5-yl)methyl]-1-[3-(4-morpholinyl)propyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.621779
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.81423944
• LogD (pH = 7.4): 0.49687722
• Log P: 0.6165301
• 摩尔折射率: 118.8702 cm^3
• 极化性: 45.148422 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.67
• LOG S: -1.0
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 7