3,4,7-trimethyl-2-{4-[1-(morpholin-4-yl)ethyl]piperidine-1-carbonyl}-1H-indole

• ChemBase编号: 493551
• 分子式: C23H33N3O2
• 平均质量: 383.52702
• 单一同位素质量: 383.25727731
• SMILES: c1(c(c2c([nH]1)c(ccc2C)C)C)C(=O)N1CCC(C(N2CCOCC2)C)CC1
• Canonical SMILES: CC(N1CCOCC1)C1CCN(CC1)C(=O)c1[nH]c2c(c1C)c(C)ccc2C
• InChI: InChI=1S/C23H33N3O2/c1-15-5-6-16(2)21-20(15)17(3)22(24-21)23(27)26-9-7-19(8-10-26)18(4)25-11-13-28-14-12-25/h5-6,18-19,24H,7-14H2,1-4H3
• InChIKey: FWUKTJMXVLZIFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,4,7-trimethyl-2-{4-[1-(morpholin-4-yl)ethyl]piperidine-1-carbonyl}-1H-indole
• IUPAC传统名: 3,4,7-trimethyl-2-{4-[1-(morpholin-4-yl)ethyl]piperidine-1-carbonyl}-1H-indole
• 别名: 3,4,7-trimethyl-2-({4-[1-(4-morpholinyl)ethyl]-1-piperidinyl}carbonyl)-1H-indole

理论计算性质

JChem

• Acid pKa: 14.201339
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.92321944
• LogD (pH = 7.4): 2.6966293
• Log P: 3.515747
• 摩尔折射率: 114.7798 cm^3
• 极化性: 44.695213 Å^3
• 极化表面积: 48.57 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: 1.93
• LOG S: -3.64
• 极化表面积: 48.57 Å^2
• 可自由旋转的化学键: 3