2-[1-(2-methoxyethyl)piperidine-4-carbonyl]-6-(methylsulfanyl)-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 425816
• 分子式: C19H28N2O2S
• 平均质量: 348.50282
• 单一同位素质量: 348.18714915
• SMILES: N1(C(=O)C2CCN(CC2)CCOC)Cc2c(cc(SC)cc2)CC1
• Canonical SMILES: COCCN1CCC(CC1)C(=O)N1CCc2c(C1)ccc(c2)SC
• InChI: InChI=1S/C19H28N2O2S/c1-23-12-11-20-8-5-15(6-9-20)19(22)21-10-7-16-13-18(24-2)4-3-17(16)14-21/h3-4,13,15H,5-12,14H2,1-2H3
• InChIKey: HNFZAXJQNROIBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2-methoxyethyl)piperidine-4-carbonyl]-6-(methylsulfanyl)-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-[1-(2-methoxyethyl)piperidine-4-carbonyl]-6-(methylsulfanyl)-3,4-dihydro-1H-isoquinoline
• 别名: 2-{[1-(2-methoxyethyl)piperidin-4-yl]carbonyl}-6-(methylthio)-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.77305436
• LogD (pH = 7.4): 0.93355244
• Log P: 2.2492929
• 摩尔折射率: 101.7102 cm^3
• 极化性: 39.2743 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.44
• LOG S: -3.83
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5