2-[1-(cyclohex-1-ene-1-carbonyl)piperidin-3-yl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 417658
• 分子式: C23H32N2O3
• 平均质量: 384.51178
• 单一同位素质量: 384.24129289
• SMILES: N1(C(=O)C2=CCCCC2)CC(N2Cc3c(cc(c(c3)OC)OC)CC2)CCC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C1CCCN(C1)C(=O)C1=CCCCC1
• InChI: InChI=1S/C23H32N2O3/c1-27-21-13-18-10-12-24(15-19(18)14-22(21)28-2)20-9-6-11-25(16-20)23(26)17-7-4-3-5-8-17/h7,13-14,20H,3-6,8-12,15-16H2,1-2H3
• InChIKey: XPSBONFQJILRHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(cyclohex-1-ene-1-carbonyl)piperidin-3-yl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-[1-(cyclohex-1-ene-1-carbonyl)piperidin-3-yl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
• 别名: 2-[1-(1-cyclohexen-1-ylcarbonyl)-3-piperidinyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2334648
• LogD (pH = 7.4): 2.9056826
• Log P: 3.3141818
• 摩尔折射率: 112.4163 cm^3
• 极化性: 43.21255 Å^3
• 极化表面积: 42.01 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: 4
• 质子供体: 0
• Log P: 3.98
• LOG S: -3.5
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 2