2-(1-{[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 682153
• 分子式: C26H32N4
• 平均质量: 400.55908
• 单一同位素质量: 400.26269704
• SMILES: c1(c(n[nH]c1)c1cc(c(cc1)C)C)CN1CCC(N2Cc3c(CC2)cccc3)CC1
• Canonical SMILES: Cc1ccc(cc1C)c1n[nH]cc1CN1CCC(CC1)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C26H32N4/c1-19-7-8-22(15-20(19)2)26-24(16-27-28-26)17-29-12-10-25(11-13-29)30-14-9-21-5-3-4-6-23(21)18-30/h3-8,15-16,25H,9-14,17-18H2,1-2H3,(H,27,28)
• InChIKey: OLKMOERISYCMKR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.508254
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7934598
• LogD (pH = 7.4): 3.2873526
• Log P: 5.069913
• 摩尔折射率: 126.508 cm^3
• 极化性: 49.40884 Å^3
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.64
• LOG S: -4.32
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 4