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

• ChemBase编号: 339357
• 分子式: C24H34N4
• 平均质量: 378.55356
• 单一同位素质量: 378.27834711
• SMILES: c1(c(n[nH]c1)C1CCCCC1)CN1CC(N2Cc3c(CC2)cccc3)CCC1
• Canonical SMILES: C1CCC(CC1)c1n[nH]cc1CN1CCCC(C1)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C24H34N4/c1-2-8-20(9-3-1)24-22(15-25-26-24)16-27-13-6-11-23(18-27)28-14-12-19-7-4-5-10-21(19)17-28/h4-5,7,10,15,20,23H,1-3,6,8-9,11-14,16-18H2,(H,25,26)
• InChIKey: CXUIJOIPEAZKAY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.783402
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6314703
• LogD (pH = 7.4): 3.3957481
• Log P: 4.71227
• 摩尔折射率: 117.2343 cm^3
• 极化性: 45.09078 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: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.86
• LOG S: -3.83
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 4