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

• ChemBase编号: 771828
• 分子式: C23H35N3O
• 平均质量: 369.5435
• 单一同位素质量: 369.27801276
• SMILES: c1(c(nn(c1)CCC)C)CN1CCC(CC1)(CO)CCCc1ccccc1
• Canonical SMILES: CCCn1nc(c(c1)CN1CCC(CC1)(CO)CCCc1ccccc1)C
• InChI: InChI=1S/C23H35N3O/c1-3-14-26-18-22(20(2)24-26)17-25-15-12-23(19-27,13-16-25)11-7-10-21-8-5-4-6-9-21/h4-6,8-9,18,27H,3,7,10-17,19H2,1-2H3
• InChIKey: ZDEZPGZDGNVYPS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.105743
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1450359
• LogD (pH = 7.4): 2.90437
• Log P: 3.9773743
• 摩尔折射率: 124.2066 cm^3
• 极化性: 43.710667 Å^3
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.09
• LOG S: -4.85
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 7