[4-(2-phenylethyl)-1-{[5-(propan-2-yl)-1H-pyrazol-3-yl]methyl}piperidin-4-yl]methanol

• ChemBase编号: 354922
• 分子式: C21H31N3O
• 平均质量: 341.49034
• 单一同位素质量: 341.24671263
• SMILES: n1[nH]c(cc1CN1CCC(CCc2ccccc2)(CC1)CO)C(C)C
• Canonical SMILES: OCC1(CCN(CC1)Cc1n[nH]c(c1)C(C)C)CCc1ccccc1
• InChI: InChI=1S/C21H31N3O/c1-17(2)20-14-19(22-23-20)15-24-12-10-21(16-25,11-13-24)9-8-18-6-4-3-5-7-18/h3-7,14,17,25H,8-13,15-16H2,1-2H3,(H,22,23)
• InChIKey: KAZKISSNLWJNFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [4-(2-phenylethyl)-1-{[5-(propan-2-yl)-1H-pyrazol-3-yl]methyl}piperidin-4-yl]methanol
• IUPAC传统名: {1-[(5-isopropyl-1H-pyrazol-3-yl)methyl]-4-(2-phenylethyl)piperidin-4-yl}methanol
• 别名: [1-[(5-isopropyl-1H-pyrazol-3-yl)methyl]-4-(2-phenylethyl)-4-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 14.135489
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6254325
• LogD (pH = 7.4): 3.2410698
• Log P: 3.5669575
• 摩尔折射率: 104.1486 cm^3
• 极化性: 40.104538 Å^3
• 极化表面积: 52.15 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: 3
• 质子供体: 2
• Log P: 3.46
• LOG S: -4.1
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 6