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

• ChemBase编号: 695977
• 分子式: C17H27ClN4O3
• 平均质量: 370.87428
• 单一同位素质量: 370.17716842
• SMILES: N1(C(=O)CCn2ncc(c2)Cl)C[C@@H](CN2CCOCC2)C[C@@H](C1)CO
• Canonical SMILES: OC[C@H]1C[C@H](CN2CCOCC2)CN(C1)C(=O)CCn1ncc(c1)Cl
• InChI: InChI=1S/C17H27ClN4O3/c18-16-8-19-22(12-16)2-1-17(24)21-10-14(7-15(11-21)13-23)9-20-3-5-25-6-4-20/h8,12,14-15,23H,1-7,9-11,13H2/t14-,15+/m1/s1
• InChIKey: MFYMCQQGZJFKDE-CABCVRRESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.430076
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.1345074
• LogD (pH = 7.4): -0.60257703
• Log P: -0.3591298
• 摩尔折射率: 107.7121 cm^3
• 极化性: 37.476753 Å^3
• 极化表面积: 70.83 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: 5
• 质子供体: 1
• Log P: -0.11
• LOG S: -3.19
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 6