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

• ChemBase编号: 686617
• 分子式: C22H33N3O
• 平均质量: 355.51692
• 单一同位素质量: 355.26236269
• SMILES: c1(c(n(nc1)CCC)C)CN1CC(CCc2ccccc2)(CO)CCC1
• Canonical SMILES: CCCn1ncc(c1C)CN1CCCC(C1)(CO)CCc1ccccc1
• InChI: InChI=1S/C22H33N3O/c1-3-13-25-19(2)21(15-23-25)16-24-14-7-11-22(17-24,18-26)12-10-20-8-5-4-6-9-20/h4-6,8-9,15,26H,3,7,10-14,16-18H2,1-2H3
• InChIKey: OORXXAWRURJWON-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.070705
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8671438
• LogD (pH = 7.4): 2.6153255
• Log P: 3.7569044
• 摩尔折射率: 120.0098 cm^3
• 极化性: 41.86704 Å^3
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.56
• LOG S: -4.36
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 6