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

• ChemBase编号: 729221
• 分子式: C22H32N4O2
• 平均质量: 384.51508
• 单一同位素质量: 384.25252628
• SMILES: N1(Cc2c(cc(c(c2)OC)OC)CC1)C1CN(Cc2cn(nc2)CC)CCC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C1CCCN(C1)Cc1cnn(c1)CC
• InChI: InChI=1S/C22H32N4O2/c1-4-26-14-17(12-23-26)13-24-8-5-6-20(16-24)25-9-7-18-10-21(27-2)22(28-3)11-19(18)15-25/h10-12,14,20H,4-9,13,15-16H2,1-3H3
• InChIKey: ZYQHNVYIULBUAO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.23971468
• LogD (pH = 7.4): 1.5491059
• Log P: 2.6325388
• 摩尔折射率: 124.3316 cm^3
• 极化性: 43.45388 Å^3
• 极化表面积: 42.76 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: 6
• 质子供体: 0
• Log P: 2.73
• LOG S: -2.16
• 极化表面积: 42.76 Å^2
• 可自由旋转的化学键: 3