6-(1-benzothiophen-3-yl)-N-(1,4-dioxan-2-ylmethyl)-N-methyl-3-[4-(1,2,3,4-tetrahydroisoquinolin-2-yl)piperidine-1-carbonyl]pyridin-2-amine

• ChemBase编号: 406447
• 分子式: C34H38N4O3S
• 平均质量: 582.75552
• 单一同位素质量: 582.2664621
• SMILES: c1(c(nc(c2csc3c2cccc3)cc1)N(CC1OCCOC1)C)C(=O)N1CCC(N2Cc3c(CC2)cccc3)CC1
• Canonical SMILES: CN(c1nc(ccc1C(=O)N1CCC(CC1)N1CCc2c(C1)cccc2)c1csc2c1cccc2)CC1OCCOC1
• InChI: InChI=1S/C34H38N4O3S/c1-36(21-27-22-40-18-19-41-27)33-29(10-11-31(35-33)30-23-42-32-9-5-4-8-28(30)32)34(39)37-16-13-26(14-17-37)38-15-12-24-6-2-3-7-25(24)20-38/h2-11,23,26-27H,12-22H2,1H3
• InChIKey: LEIWDOMCIZHUSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(1-benzothiophen-3-yl)-N-(1,4-dioxan-2-ylmethyl)-N-methyl-3-[4-(1,2,3,4-tetrahydroisoquinolin-2-yl)piperidine-1-carbonyl]pyridin-2-amine
• IUPAC传统名: 6-(1-benzothiophen-3-yl)-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidine-1-carbonyl]-N-(1,4-dioxan-2-ylmethyl)-N-methylpyridin-2-amine
• 别名: 6-(1-benzothien-3-yl)-3-{[4-(3,4-dihydro-2(1H)-isoquinolinyl)-1-piperidinyl]carbonyl}-N-(1,4-dioxan-2-ylmethyl)-N-methyl-2-pyridinamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.0871956
• LogD (pH = 7.4): 3.740467
• Log P: 5.2506266
• 摩尔折射率: 168.7808 cm^3
• 极化性: 66.57011 Å^3
• 极化表面积: 58.14 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 5.17
• LOG S: -6.88
• 极化表面积: 58.14 Å^2
• 可自由旋转的化学键: 6