3-[1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperidin-4-yl]-1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-1-one

• ChemBase编号: 856501
• 分子式: C26H32N2O2S
• 平均质量: 436.60948
• 单一同位素质量: 436.21844927
• SMILES: c1(C(=O)N2CCC(CCC(=O)N3Cc4c(CC3)cccc4)CC2)c2c(sc1)CCCC2
• Canonical SMILES: O=C(N1CCc2c(C1)cccc2)CCC1CCN(CC1)C(=O)c1csc2c1CCCC2
• InChI: InChI=1S/C26H32N2O2S/c29-25(28-16-13-20-5-1-2-6-21(20)17-28)10-9-19-11-14-27(15-12-19)26(30)23-18-31-24-8-4-3-7-22(23)24/h1-2,5-6,18-19H,3-4,7-17H2
• InChIKey: MOMSPIDHUUQNHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperidin-4-yl]-1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-1-one
• IUPAC传统名: 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperidin-4-yl]propan-1-one
• 别名: 2-{3-[1-(4,5,6,7-tetrahydro-1-benzothien-3-ylcarbonyl)-4-piperidinyl]propanoyl}-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.7474256
• LogD (pH = 7.4): 4.7474256
• Log P: 4.7474256
• 摩尔折射率: 126.5517 cm^3
• 极化性: 47.892147 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.62
• LOG S: -6.35
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4