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

• ChemBase编号: 440832
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: n1(nccc1)c1cc(c(CN2CC(CN3CCCCC3)(CC2)O)cc1)C
• Canonical SMILES: Cc1cc(ccc1CN1CCC(C1)(O)CN1CCCCC1)n1cccn1
• InChI: InChI=1S/C21H30N4O/c1-18-14-20(25-12-5-9-22-25)7-6-19(18)15-24-13-8-21(26,17-24)16-23-10-3-2-4-11-23/h5-7,9,12,14,26H,2-4,8,10-11,13,15-17H2,1H3
• InChIKey: NFDUTVVCPSNRCE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.002078
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.8439815
• LogD (pH = 7.4): -0.28505427
• Log P: 2.5647616
• 摩尔折射率: 106.9132 cm^3
• 极化性: 41.660507 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