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

• ChemBase编号: 398168
• 分子式: C20H29N3O
• 平均质量: 327.46376
• 单一同位素质量: 327.23106256
• SMILES: c1([nH]nc(c1)C)CN1CCC(CC1)(CO)CCCc1ccccc1
• Canonical SMILES: OCC1(CCCc2ccccc2)CCN(CC1)Cc1[nH]nc(c1)C
• InChI: InChI=1S/C20H29N3O/c1-17-14-19(22-21-17)15-23-12-10-20(16-24,11-13-23)9-5-8-18-6-3-2-4-7-18/h2-4,6-7,14,24H,5,8-13,15-16H2,1H3,(H,21,22)
• InChIKey: BJHQMSUSDWUIGV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.489018
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.5565057
• LogD (pH = 7.4): 2.300679
• Log P: 2.8943691
• 摩尔折射率: 99.5955 cm^3
• 极化性: 38.259197 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: 3.06
• LOG S: -3.77
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 7