1-(4-{[3-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)piperidin-1-yl]methyl}thiophen-2-yl)ethan-1-one

• ChemBase编号: 665875
• 分子式: C23H30N2O3S
• 平均质量: 414.5609
• 单一同位素质量: 414.19771383
• SMILES: N1(Cc2c(cc(c(c2)OC)OC)CC1)C1CN(Cc2cc(sc2)C(=O)C)CCC1
• Canonical SMILES: COc1cc2CCN(Cc2cc1OC)C1CCCN(C1)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C23H30N2O3S/c1-16(26)23-9-17(15-29-23)12-24-7-4-5-20(14-24)25-8-6-18-10-21(27-2)22(28-3)11-19(18)13-25/h9-11,15,20H,4-8,12-14H2,1-3H3
• InChIKey: OGQWMKCNUZXABU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[3-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)piperidin-1-yl]methyl}thiophen-2-yl)ethan-1-one
• IUPAC传统名: 1-(4-{[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methyl}thiophen-2-yl)ethanone
• 别名: 1-(4-{[3-(6,7-dimethoxy-3,4-dihydro-2(1H)-isoquinolinyl)-1-piperidinyl]methyl}-2-thienyl)ethanone

理论计算性质

JChem

• Acid pKa: 14.91376
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0022445
• LogD (pH = 7.4): 2.7519243
• Log P: 3.3183997
• 摩尔折射率: 117.9723 cm^3
• 极化性: 45.445244 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.48
• LOG S: -2.27
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 4