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

• ChemBase编号: 421505
• 分子式: C19H32N4O2
• 平均质量: 348.48298
• 单一同位素质量: 348.25252628
• SMILES: c1(C(=O)N2C[C@@H](CN3CCCC3)C[C@H](C2)CO)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)N1C[C@H](CO)C[C@@H](C1)CN1CCCC1
• InChI: InChI=1S/C19H32N4O2/c1-3-6-23-15(2)18(10-20-23)19(25)22-12-16(9-17(13-22)14-24)11-21-7-4-5-8-21/h10,16-17,24H,3-9,11-14H2,1-2H3/t16-,17-/m1/s1
• InChIKey: NSLNLSNTPHTYRO-IAGOWNOFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.430059
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.701142
• LogD (pH = 7.4): -1.411653
• Log P: 0.682602
• 摩尔折射率: 112.2683 cm^3
• 极化性: 38.13484 Å^3
• 极化表面积: 61.6 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: 4
• 质子供体: 1
• Log P: 0.38
• LOG S: -3.17
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 6