1-{[1-(2-hydroxyethyl)-3-methyl-1H-pyrazol-4-yl]methyl}-3-(piperidin-1-ylmethyl)pyrrolidin-3-ol

• ChemBase编号: 557193
• 分子式: C17H30N4O2
• 平均质量: 322.4457
• 单一同位素质量: 322.23687622
• SMILES: c1(c(nn(c1)CCO)C)CN1CC(CN2CCCCC2)(CC1)O
• Canonical SMILES: OCCn1nc(c(c1)CN1CCC(C1)(O)CN1CCCCC1)C
• InChI: InChI=1S/C17H30N4O2/c1-15-16(12-21(18-15)9-10-22)11-20-8-5-17(23,14-20)13-19-6-3-2-4-7-19/h12,22-23H,2-11,13-14H2,1H3
• InChIKey: TUTGKGLSAFTVOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[1-(2-hydroxyethyl)-3-methyl-1H-pyrazol-4-yl]methyl}-3-(piperidin-1-ylmethyl)pyrrolidin-3-ol
• IUPAC传统名: 1-{[1-(2-hydroxyethyl)-3-methylpyrazol-4-yl]methyl}-3-(piperidin-1-ylmethyl)pyrrolidin-3-ol
• 别名: 1-{[1-(2-hydroxyethyl)-3-methyl-1H-pyrazol-4-yl]methyl}-3-(piperidin-1-ylmethyl)pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 13.98476
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.835595
• LogD (pH = 7.4): -2.5996332
• Log P: -0.16534998
• 摩尔折射率: 103.2975 cm^3
• 极化性: 35.591312 Å^3
• 极化表面积: 64.76 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.22
• LOG S: -0.73
• 极化表面积: 64.76 Å^2
• 可自由旋转的化学键: 6