[(3R,5R)-1-(3-propyl-1H-pyrazole-4-carbonyl)-5-(pyrrolidin-1-ylmethyl)piperidin-3-yl]methanol

• ChemBase编号: 476807
• 分子式: C18H30N4O2
• 平均质量: 334.4564
• 单一同位素质量: 334.23687622
• SMILES: c1(C(=O)N2C[C@@H](CN3CCCC3)C[C@H](C2)CO)c(n[nH]c1)CCC
• Canonical SMILES: CCCc1n[nH]cc1C(=O)N1C[C@H](CO)C[C@@H](C1)CN1CCCC1
• InChI: InChI=1S/C18H30N4O2/c1-2-5-17-16(9-19-20-17)18(24)22-11-14(8-15(12-22)13-23)10-21-6-3-4-7-21/h9,14-15,23H,2-8,10-13H2,1H3,(H,19,20)/t14-,15-/m1/s1
• InChIKey: YKPZZVONRGQQOE-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,5R)-1-(3-propyl-1H-pyrazole-4-carbonyl)-5-(pyrrolidin-1-ylmethyl)piperidin-3-yl]methanol
• IUPAC传统名: [(3R,5R)-1-(3-propyl-1H-pyrazole-4-carbonyl)-5-(pyrrolidin-1-ylmethyl)piperidin-3-yl]methanol
• 别名: [(3R*,5R*)-1-[(3-propyl-1H-pyrazol-4-yl)carbonyl]-5-(pyrrolidin-1-ylmethyl)piperidin-3-yl]methanol

理论计算性质

Provided by Chembridge

• 质子供体: 2
• Log P: 0.53
• LOG S: -2.6
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4

JChem

• LogD (pH = 5.5): -2.62456
• LogD (pH = 7.4): -1.3267721
• Log P: 0.6236829
• 摩尔折射率: 96.4494 cm^3
• 极化性: 36.37428 Å^3
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 11.474226
• 质子受体: 4
• 质子供体: 2