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

• ChemBase编号: 369487
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: c1(c2c([nH]c1C)CCCC2=O)C(=O)N1CC(Cn2cncc2)CCC1
• Canonical SMILES: O=C(c1c(C)[nH]c2c1C(=O)CCC2)N1CCCC(C1)Cn1cncc1
• InChI: InChI=1S/C19H24N4O2/c1-13-17(18-15(21-13)5-2-6-16(18)24)19(25)23-8-3-4-14(11-23)10-22-9-7-20-12-22/h7,9,12,14,21H,2-6,8,10-11H2,1H3
• InChIKey: HNMGTUXLYQXZDN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.904183
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.50731266
• LogD (pH = 7.4): 0.9715122
• Log P: 1.0399022
• 摩尔折射率: 97.2302 cm^3
• 极化性: 36.073288 Å^3
• 极化表面积: 70.99 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: 3
• 质子供体: 1
• Log P: -0.43
• LOG S: -2.62
• 极化表面积: 70.99 Å^2
• 可自由旋转的化学键: 3