1,5-dimethyl-2-({4-[1-(morpholin-4-yl)ethyl]piperidin-1-yl}methyl)-1H-indole

• ChemBase编号: 428481
• 分子式: C22H33N3O
• 平均质量: 355.51692
• 单一同位素质量: 355.26236269
• SMILES: c1(n(c2c(c1)cc(cc2)C)C)CN1CCC(C(N2CCOCC2)C)CC1
• Canonical SMILES: Cc1ccc2c(c1)cc(n2C)CN1CCC(CC1)C(N1CCOCC1)C
• InChI: InChI=1S/C22H33N3O/c1-17-4-5-22-20(14-17)15-21(23(22)3)16-24-8-6-19(7-9-24)18(2)25-10-12-26-13-11-25/h4-5,14-15,18-19H,6-13,16H2,1-3H3
• InChIKey: HDEQJDFIIHELEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,5-dimethyl-2-({4-[1-(morpholin-4-yl)ethyl]piperidin-1-yl}methyl)-1H-indole
• IUPAC传统名: 1,5-dimethyl-2-({4-[1-(morpholin-4-yl)ethyl]piperidin-1-yl}methyl)indole
• 别名: 1,5-dimethyl-2-({4-[1-(4-morpholinyl)ethyl]-1-piperidinyl}methyl)-1H-indole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.331605
• LogD (pH = 7.4): 0.9883593
• Log P: 3.3559847
• 摩尔折射率: 109.265 cm^3
• 极化性: 43.504517 Å^3
• 极化表面积: 20.64 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: 0
• Log P: 3.1
• LOG S: -3.43
• 极化表面积: 20.64 Å^2
• 可自由旋转的化学键: 4