3-{3-[(dimethylamino)methyl]-3-hydroxypiperidine-1-carbonyl}-2-methyl-4,5,6,7-tetrahydro-1H-indol-4-one

• ChemBase编号: 495951
• 分子式: C18H27N3O3
• 平均质量: 333.42528
• 单一同位素质量: 333.20524174
• SMILES: c1(c2c([nH]c1C)CCCC2=O)C(=O)N1CC(CN(C)C)(O)CCC1
• Canonical SMILES: CN(CC1(O)CCCN(C1)C(=O)c1c(C)[nH]c2c1C(=O)CCC2)C
• InChI: InChI=1S/C18H27N3O3/c1-12-15(16-13(19-12)6-4-7-14(16)22)17(23)21-9-5-8-18(24,11-21)10-20(2)3/h19,24H,4-11H2,1-3H3
• InChIKey: DYDVEOANAZOBKY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.896259
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.3767831
• LogD (pH = 7.4): -0.60501313
• Log P: 0.34053195
• 摩尔折射率: 94.5507 cm^3
• 极化性: 35.498104 Å^3
• 极化表面积: 76.64 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.21
• LOG S: -1.91
• 极化表面积: 76.64 Å^2
• 可自由旋转的化学键: 3