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

• ChemBase编号: 744953
• 分子式: C17H28N4O2
• 平均质量: 320.42982
• 单一同位素质量: 320.22122616
• SMILES: c1(nn(cc1)CC)C(=O)N1C[C@@H](CN2CCCC2)C[C@H](C1)CO
• Canonical SMILES: OC[C@@H]1C[C@H](CN2CCCC2)CN(C1)C(=O)c1ccn(n1)CC
• InChI: InChI=1S/C17H28N4O2/c1-2-21-8-5-16(18-21)17(23)20-11-14(9-15(12-20)13-22)10-19-6-3-4-7-19/h5,8,14-15,22H,2-4,6-7,9-13H2,1H3/t14-,15-/m1/s1
• InChIKey: UCMGRSRNJVNJCD-HUUCEWRRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.4300585
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.0302336
• LogD (pH = 7.4): -1.7200415
• Log P: 0.34636858
• 摩尔折射率: 102.2226 cm^3
• 极化性: 34.540157 Å^3
• 极化表面积: 61.6 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: -1.23
• LOG S: -1.8
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 5