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

• ChemBase编号: 332720
• 分子式: C23H28N2O3
• 平均质量: 380.48002
• 单一同位素质量: 380.20999277
• SMILES: c1(C(=O)N2C(CCc3cc(O)ccc3)CCCC2)c2c([nH]c1C)CCCC2=O
• Canonical SMILES: Oc1cccc(c1)CCC1CCCCN1C(=O)c1c(C)[nH]c2c1C(=O)CCC2
• InChI: InChI=1S/C23H28N2O3/c1-15-21(22-19(24-15)9-5-10-20(22)27)23(28)25-13-3-2-7-17(25)12-11-16-6-4-8-18(26)14-16/h4,6,8,14,17,24,26H,2-3,5,7,9-13H2,1H3
• InChIKey: IWWIWGJZIIKGHE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.464045
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.68688
• LogD (pH = 7.4): 3.683219
• Log P: 3.686927
• 摩尔折射率: 110.9002 cm^3
• 极化性: 41.689354 Å^3
• 极化表面积: 73.4 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: 3
• 质子供体: 2
• Log P: 2.05
• LOG S: -3.15
• 极化表面积: 73.4 Å^2
• 可自由旋转的化学键: 4