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

• ChemBase编号: 655778
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: N1(CC(C(=O)NCc2cc3c(N(CC3)C)cc2)CCC1=O)C1CC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C1CC1)NCc1ccc2c(c1)CCN2C
• InChI: InChI=1S/C19H25N3O2/c1-21-9-8-14-10-13(2-6-17(14)21)11-20-19(24)15-3-7-18(23)22(12-15)16-4-5-16/h2,6,10,15-16H,3-5,7-9,11-12H2,1H3,(H,20,24)
• InChIKey: FWBJVRFRCUORDR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.654314
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2053525
• LogD (pH = 7.4): 1.2217774
• Log P: 1.2219908
• 摩尔折射率: 94.1224 cm^3
• 极化性: 35.55962 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.65
• LOG S: -2.12
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4