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

• ChemBase编号: 859875
• 分子式: C18H30N4O3
• 平均质量: 350.4558
• 单一同位素质量: 350.23179084
• SMILES: N1(C(=O)CCCn2nccc2)C[C@@H](CN2CCOCC2)C[C@@H](C1)CO
• Canonical SMILES: OC[C@H]1C[C@H](CN2CCOCC2)CN(C1)C(=O)CCCn1cccn1
• InChI: InChI=1S/C18H30N4O3/c23-15-17-11-16(12-20-7-9-25-10-8-20)13-21(14-17)18(24)3-1-5-22-6-2-4-19-22/h2,4,6,16-17,23H,1,3,5,7-15H2/t16-,17+/m1/s1
• InChIKey: VXTFPRPDDILBBM-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]-4-(1H-pyrazol-1-yl)butan-1-one
• IUPAC传统名: 1-[(3S,5R)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidin-1-yl]-4-(pyrazol-1-yl)butan-1-one
• 别名: {(3S*,5R*)-5-(4-morpholinylmethyl)-1-[4-(1H-pyrazol-1-yl)butanoyl]-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): -2.4500124
• LogD (pH = 7.4): -0.917962
• Log P: -0.6745133
• 摩尔折射率: 107.6623 cm^3
• 极化性: 37.371487 Å^3
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.84
• LOG S: -2.35
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 7