2-methyl-N-[1-(thian-4-yl)piperidin-4-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase编号: 479367
• 分子式: C21H31N3OS
• 平均质量: 373.55534
• 单一同位素质量: 373.21878363
• SMILES: N1(C(C(=O)NC2CCN(CC2)C2CCSCC2)Cc2c(C1)cccc2)C
• Canonical SMILES: CN1Cc2ccccc2CC1C(=O)NC1CCN(CC1)C1CCSCC1
• InChI: InChI=1S/C21H31N3OS/c1-23-15-17-5-3-2-4-16(17)14-20(23)21(25)22-18-6-10-24(11-7-18)19-8-12-26-13-9-19/h2-5,18-20H,6-15H2,1H3,(H,22,25)
• InChIKey: WMXCBHRNOZFCHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[1-(thian-4-yl)piperidin-4-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC传统名: 2-methyl-N-[1-(thian-4-yl)piperidin-4-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
• 别名: 2-methyl-N-[1-(tetrahydro-2H-thiopyran-4-yl)piperidin-4-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.607725
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.9310577
• LogD (pH = 7.4): -0.22153874
• Log P: 1.9406705
• 摩尔折射率: 110.3633 cm^3
• 极化性: 43.093037 Å^3
• 极化表面积: 35.58 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: 3
• 质子供体: 1
• Log P: 2.3
• LOG S: -3.89
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 3