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

• ChemBase编号: 532720
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: n1(ncc(c1)CN1CC(CN2CCCCC2)(CC1)O)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)n1ncc(c1)CN1CCC(C1)(O)CN1CCCCC1
• InChI: InChI=1S/C21H30N4O/c1-18-6-5-7-20(12-18)25-15-19(13-22-25)14-24-11-8-21(26,17-24)16-23-9-3-2-4-10-23/h5-7,12-13,15,26H,2-4,8-11,14,16-17H2,1H3
• InChIKey: YBVQKZINQJUZFJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.001753
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9982862
• LogD (pH = 7.4): 0.15272649
• Log P: 2.5647616
• 摩尔折射率: 106.9132 cm^3
• 极化性: 41.660812 Å^3
• 极化表面积: 44.53 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: 1
• Log P: 2.8
• LOG S: -3.17
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 5