2-{1-[2-methyl-2-(morpholin-4-yl)propyl]piperidin-4-yl}-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 588122
• 分子式: C22H35N3O
• 平均质量: 357.5328
• 单一同位素质量: 357.27801276
• SMILES: N1(Cc2c(CC1)cccc2)C1CCN(CC(N2CCOCC2)(C)C)CC1
• Canonical SMILES: CC(N1CCOCC1)(CN1CCC(CC1)N1CCc2c(C1)cccc2)C
• InChI: InChI=1S/C22H35N3O/c1-22(2,25-13-15-26-16-14-25)18-23-10-8-21(9-11-23)24-12-7-19-5-3-4-6-20(19)17-24/h3-6,21H,7-18H2,1-2H3
• InChIKey: GQISARMOLRFZQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[2-methyl-2-(morpholin-4-yl)propyl]piperidin-4-yl}-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-{1-[2-methyl-2-(morpholin-4-yl)propyl]piperidin-4-yl}-3,4-dihydro-1H-isoquinoline
• 别名: 2-{1-[2-methyl-2-(4-morpholinyl)propyl]-4-piperidinyl}-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.3787882
• LogD (pH = 7.4): 0.23291337
• Log P: 2.478633
• 摩尔折射率: 109.512 cm^3
• 极化性: 42.829224 Å^3
• 极化表面积: 18.95 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: 4
• 质子供体: 0
• Log P: 3.12
• LOG S: -3.46
• 极化表面积: 18.95 Å^2
• 可自由旋转的化学键: 4