2-methyl-3-{4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carbonyl}-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 752802
• 分子式: C20H26N4OS
• 平均质量: 370.51164
• 单一同位素质量: 370.18273247
• SMILES: C(=O)(C1N(Cc2c(C1)cccc2)C)N1CCN(Cc2nc(sc2)C)CC1
• Canonical SMILES: CN1Cc2ccccc2CC1C(=O)N1CCN(CC1)Cc1csc(n1)C
• InChI: InChI=1S/C20H26N4OS/c1-15-21-18(14-26-15)13-23-7-9-24(10-8-23)20(25)19-11-16-5-3-4-6-17(16)12-22(19)2/h3-6,14,19H,7-13H2,1-2H3
• InChIKey: QBFCESRLRUYLBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-3-{4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carbonyl}-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-methyl-3-{4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carbonyl}-3,4-dihydro-1H-isoquinoline
• 别名: 2-methyl-3-({4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-piperazinyl}carbonyl)-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): -0.13959329
• LogD (pH = 7.4): 1.4923537
• Log P: 1.7198023
• 摩尔折射率: 105.1454 cm^3
• 极化性: 40.667034 Å^3
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.71
• LOG S: -3.36
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 3