6,7-dimethoxy-2-(1-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}piperidin-3-yl)-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 413561
• 分子式: C24H36N4O2
• 平均质量: 412.56824
• 单一同位素质量: 412.28382641
• SMILES: N1(Cc2c(cc(c(c2)OC)OC)CC1)C1CN(Cc2n[nH]c(c2)CC(C)C)CCC1
• Canonical SMILES: COc1cc2CCN(Cc2cc1OC)C1CCCN(C1)Cc1n[nH]c(c1)CC(C)C
• InChI: InChI=1S/C24H36N4O2/c1-17(2)10-20-13-21(26-25-20)15-27-8-5-6-22(16-27)28-9-7-18-11-23(29-3)24(30-4)12-19(18)14-28/h11-13,17,22H,5-10,14-16H2,1-4H3,(H,25,26)
• InChIKey: CVMFSULRYCDWMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6,7-dimethoxy-2-(1-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}piperidin-3-yl)-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 6,7-dimethoxy-2-(1-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}piperidin-3-yl)-3,4-dihydro-1H-isoquinoline
• 别名: 2-{1-[(5-isobutyl-1H-pyrazol-3-yl)methyl]-3-piperidinyl}-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• Acid pKa: 14.354641
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0329701
• LogD (pH = 7.4): 3.0032952
• Log P: 3.6871982
• 摩尔折射率: 122.6681 cm^3
• 极化性: 47.142006 Å^3
• 极化表面积: 53.62 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.09
• LOG S: -3.42
• 极化表面积: 53.62 Å^2
• 可自由旋转的化学键: 4