2-[1-(4-methyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 821532
• 分子式: C19H23N3OS
• 平均质量: 341.47042
• 单一同位素质量: 341.15618337
• SMILES: c1(C(=O)N2CCC(N3Cc4c(CC3)cccc4)CC2)c(ncs1)C
• Canonical SMILES: O=C(c1scnc1C)N1CCC(CC1)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C19H23N3OS/c1-14-18(24-13-20-14)19(23)21-10-7-17(8-11-21)22-9-6-15-4-2-3-5-16(15)12-22/h2-5,13,17H,6-12H2,1H3
• InChIKey: AJJGZUIVIAJCJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(4-methyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-[1-(4-methyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]-3,4-dihydro-1H-isoquinoline
• 别名: 2-{1-[(4-methyl-1,3-thiazol-5-yl)carbonyl]-4-piperidinyl}-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): -1.1223624
• LogD (pH = 7.4): 0.54140884
• Log P: 1.9850084
• 摩尔折射率: 97.8871 cm^3
• 极化性: 37.02582 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.46
• LOG S: -2.94
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 2