2-(1-cyclohexylpiperidin-3-yl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 659313
• 分子式: C22H34N2O2
• 平均质量: 358.51756
• 单一同位素质量: 358.26202834
• SMILES: N1(Cc2c(cc(c(c2)OC)OC)CC1)C1CN(C2CCCCC2)CCC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C1CCCN(C1)C1CCCCC1
• InChI: InChI=1S/C22H34N2O2/c1-25-21-13-17-10-12-24(15-18(17)14-22(21)26-2)20-9-6-11-23(16-20)19-7-4-3-5-8-19/h13-14,19-20H,3-12,15-16H2,1-2H3
• InChIKey: SKLRVGGAVZKTHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-cyclohexylpiperidin-3-yl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-(1-cyclohexylpiperidin-3-yl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
• 别名: 2-(1-cyclohexyl-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): 0.41068545
• LogD (pH = 7.4): 1.1104118
• Log P: 3.9226682
• 摩尔折射率: 107.0812 cm^3
• 极化性: 41.94244 Å^3
• 极化表面积: 24.94 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: 4.31
• LOG S: -2.55
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 2