2-(4-chloro-1H-pyrazol-1-yl)-1-[(3S,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 496601
• 分子式: C16H25ClN4O2
• 平均质量: 340.8483
• 单一同位素质量: 340.16660374
• SMILES: N1(C(=O)Cn2ncc(c2)Cl)C[C@@H](CN2CCCC2)C[C@@H](C1)CO
• Canonical SMILES: OC[C@H]1C[C@H](CN2CCCC2)CN(C1)C(=O)Cn1ncc(c1)Cl
• InChI: InChI=1S/C16H25ClN4O2/c17-15-6-18-21(10-15)11-16(23)20-8-13(5-14(9-20)12-22)7-19-3-1-2-4-19/h6,10,13-14,22H,1-5,7-9,11-12H2/t13-,14+/m1/s1
• InChIKey: AHEGPFKRGKSAQS-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chloro-1H-pyrazol-1-yl)-1-[(3S,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(4-chloropyrazol-1-yl)-1-[(3S,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone
• 别名: [(3S*,5R*)-1-[(4-chloro-1H-pyrazol-1-yl)acetyl]-5-(1-pyrrolidinylmethyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.430075
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.3683093
• LogD (pH = 7.4): -2.1197915
• Log P: 0.028155383
• 摩尔折射率: 101.4792 cm^3
• 极化性: 34.916798 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: 0.81
• LOG S: -2.38
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 5