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

• ChemBase编号: 543169
• 分子式: C17H27ClN4O2
• 平均质量: 354.87488
• 单一同位素质量: 354.1822538
• SMILES: N1(C(=O)CCn2ncc(c2)Cl)C[C@@H](CN2CCCC2)C[C@H](C1)CO
• Canonical SMILES: OC[C@@H]1C[C@H](CN2CCCC2)CN(C1)C(=O)CCn1ncc(c1)Cl
• InChI: InChI=1S/C17H27ClN4O2/c18-16-8-19-22(12-16)6-3-17(24)21-10-14(7-15(11-21)13-23)9-20-4-1-2-5-20/h8,12,14-15,23H,1-7,9-11,13H2/t14-,15-/m1/s1
• InChIKey: TVMDDRFRVNFWDX-HUUCEWRRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.430077
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.1312993
• LogD (pH = 7.4): -1.8827791
• Log P: 0.26516813
• 摩尔折射率: 106.1786 cm^3
• 极化性: 36.750328 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: 0.98
• LOG S: -2.62
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 6