3-chloro-2-({4-[1-(morpholin-4-yl)ethyl]piperidin-1-yl}methyl)-1H-indole

• ChemBase编号: 709912
• 分子式: C20H28ClN3O
• 平均质量: 361.90882
• 单一同位素质量: 361.19209021
• SMILES: c1(c(c2c([nH]1)cccc2)Cl)CN1CCC(C(N2CCOCC2)C)CC1
• Canonical SMILES: CC(N1CCOCC1)C1CCN(CC1)Cc1[nH]c2c(c1Cl)cccc2
• InChI: InChI=1S/C20H28ClN3O/c1-15(24-10-12-25-13-11-24)16-6-8-23(9-7-16)14-19-20(21)17-4-2-3-5-18(17)22-19/h2-5,15-16,22H,6-14H2,1H3
• InChIKey: UGHTVWSWGRZAFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-2-({4-[1-(morpholin-4-yl)ethyl]piperidin-1-yl}methyl)-1H-indole
• IUPAC传统名: 3-chloro-2-({4-[1-(morpholin-4-yl)ethyl]piperidin-1-yl}methyl)-1H-indole
• 别名: 3-chloro-2-{[4-(1-morpholin-4-ylethyl)piperidin-1-yl]methyl}-1H-indole

理论计算性质

JChem

• Acid pKa: 14.218189
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.6552589
• LogD (pH = 7.4): 1.7215121
• Log P: 3.2229319
• 摩尔折射率: 104.1319 cm^3
• 极化性: 41.818596 Å^3
• 极化表面积: 31.5 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: 1
• Log P: 2.83
• LOG S: -3.25
• 极化表面积: 31.5 Å^2
• 可自由旋转的化学键: 4