{1-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]-4-[(3-methoxyphenyl)methyl]piperidin-4-yl}methanol

• ChemBase编号: 848641
• 分子式: C24H35N3O2
• 平均质量: 397.5536
• 单一同位素质量: 397.27292738
• SMILES: c1(c(n[nH]c1)C1CCCCC1)CN1CCC(Cc2cc(OC)ccc2)(CC1)CO
• Canonical SMILES: OCC1(CCN(CC1)Cc1c[nH]nc1C1CCCCC1)Cc1cccc(c1)OC
• InChI: InChI=1S/C24H35N3O2/c1-29-22-9-5-6-19(14-22)15-24(18-28)10-12-27(13-11-24)17-21-16-25-26-23(21)20-7-3-2-4-8-20/h5-6,9,14,16,20,28H,2-4,7-8,10-13,15,17-18H2,1H3,(H,25,26)
• InChIKey: QHDMMQVVYKXZFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]-4-[(3-methoxyphenyl)methyl]piperidin-4-yl}methanol
• IUPAC传统名: {1-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]-4-[(3-methoxyphenyl)methyl]piperidin-4-yl}methanol
• 别名: [1-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]-4-(3-methoxybenzyl)-4-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 14.610798
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1932073
• LogD (pH = 7.4): 2.9498823
• Log P: 4.0410614
• 摩尔折射率: 118.1814 cm^3
• 极化性: 45.561214 Å^3
• 极化表面积: 61.38 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: 4
• 质子供体: 2
• Log P: 4.0
• LOG S: -3.64
• 极化表面积: 61.38 Å^2
• 可自由旋转的化学键: 6