2-methyl-3-[4-(thiomorpholin-4-yl)piperidine-1-carbonyl]-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 554572
• 分子式: C20H29N3OS
• 平均质量: 359.52876
• 单一同位素质量: 359.20313356
• SMILES: C(=O)(C1N(Cc2c(C1)cccc2)C)N1CCC(N2CCSCC2)CC1
• Canonical SMILES: CN1Cc2ccccc2CC1C(=O)N1CCC(CC1)N1CCSCC1
• InChI: InChI=1S/C20H29N3OS/c1-21-15-17-5-3-2-4-16(17)14-19(21)20(24)23-8-6-18(7-9-23)22-10-12-25-13-11-22/h2-5,18-19H,6-15H2,1H3
• InChIKey: ULXGLMDTMPWGIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-3-[4-(thiomorpholin-4-yl)piperidine-1-carbonyl]-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-methyl-3-[4-(thiomorpholin-4-yl)piperidine-1-carbonyl]-3,4-dihydro-1H-isoquinoline
• 别名: 2-methyl-3-{[4-(4-thiomorpholinyl)-1-piperidinyl]carbonyl}-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.0483203
• LogD (pH = 7.4): 0.20395501
• Log P: 1.6728451
• 摩尔折射率: 106.167 cm^3
• 极化性: 41.249702 Å^3

Provided by Chembridge

• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 3
• 质子供体: 0
• Log P: 2.33
• LOG S: -3.81