2-methyl-3-[3-(morpholin-4-yl)piperidine-1-carbonyl]-4,5,6,7-tetrahydro-1H-indol-4-one

• ChemBase编号: 471912
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: c1(c2c([nH]c1C)CCCC2=O)C(=O)N1CC(N2CCOCC2)CCC1
• Canonical SMILES: O=C(c1c(C)[nH]c2c1C(=O)CCC2)N1CCCC(C1)N1CCOCC1
• InChI: InChI=1S/C19H27N3O3/c1-13-17(18-15(20-13)5-2-6-16(18)23)19(24)22-7-3-4-14(12-22)21-8-10-25-11-9-21/h14,20H,2-12H2,1H3
• InChIKey: SHXDETASGPSMAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-3-[3-(morpholin-4-yl)piperidine-1-carbonyl]-4,5,6,7-tetrahydro-1H-indol-4-one
• IUPAC传统名: 2-methyl-3-[3-(morpholin-4-yl)piperidine-1-carbonyl]-1,5,6,7-tetrahydroindol-4-one
• 别名: 2-methyl-3-{[3-(4-morpholinyl)-1-piperidinyl]carbonyl}-1,5,6,7-tetrahydro-4H-indol-4-one

理论计算性质

JChem

• Acid pKa: 11.901906
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.30347878
• LogD (pH = 7.4): 0.8730572
• Log P: 0.8883648
• 摩尔折射率: 97.4433 cm^3
• 极化性: 36.68448 Å^3
• 极化表面积: 65.64 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.9
• LOG S: -2.26
• 极化表面积: 65.64 Å^2
• 可自由旋转的化学键: 2