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

• ChemBase编号: 618680
• 分子式: C18H30N4O3
• 平均质量: 350.4558
• 单一同位素质量: 350.23179084
• SMILES: N1(C(=O)CCn2ncc(c2)C)C[C@@H](CN2CCOCC2)C[C@@H](C1)CO
• Canonical SMILES: OC[C@H]1C[C@H](CN2CCOCC2)CN(C1)C(=O)CCn1ncc(c1)C
• InChI: InChI=1S/C18H30N4O3/c1-15-9-19-22(10-15)3-2-18(24)21-12-16(8-17(13-21)14-23)11-20-4-6-25-7-5-20/h9-10,16-17,23H,2-8,11-14H2,1H3/t16-,17+/m1/s1
• InChIKey: NFGPZGUALHNDTB-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,5R)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidin-1-yl]-3-(4-methyl-1H-pyrazol-1-yl)propan-1-one
• IUPAC传统名: 1-[(3S,5R)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidin-1-yl]-3-(4-methylpyrazol-1-yl)propan-1-one
• 别名: [(3S*,5R*)-1-[3-(4-methyl-1H-pyrazol-1-yl)propanoyl]-5-(4-morpholinylmethyl)-3-piperidinyl]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): -2.2252388
• LogD (pH = 7.4): -0.69320166
• Log P: -0.44975308
• 摩尔折射率: 107.9485 cm^3
• 极化性: 37.295704 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: -0.59
• LOG S: -2.56
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 6