1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-3-(piperidin-1-ylmethyl)pyrrolidin-3-ol

• ChemBase编号: 487060
• 分子式: C18H32N4O
• 平均质量: 320.47288
• 单一同位素质量: 320.25761166
• SMILES: c1([nH]nc(c1)CN1CC(CN2CCCCC2)(CC1)O)C(C)(C)C
• Canonical SMILES: OC1(CCN(C1)Cc1n[nH]c(c1)C(C)(C)C)CN1CCCCC1
• InChI: InChI=1S/C18H32N4O/c1-17(2,3)16-11-15(19-20-16)12-22-10-7-18(23,14-22)13-21-8-5-4-6-9-21/h11,23H,4-10,12-14H2,1-3H3,(H,19,20)
• InChIKey: IFQWQCSSLJRFEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-3-(piperidin-1-ylmethyl)pyrrolidin-3-ol
• IUPAC传统名: 1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-3-(piperidin-1-ylmethyl)pyrrolidin-3-ol
• 别名: 1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-3-(piperidin-1-ylmethyl)pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 13.655178
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.0087368
• LogD (pH = 7.4): -0.5114732
• Log P: 1.8162351
• 摩尔折射率: 95.2189 cm^3
• 极化性: 36.89268 Å^3
• 极化表面积: 55.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.23
• LOG S: -2.43
• 极化表面积: 55.39 Å^2
• 可自由旋转的化学键: 5