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

• ChemBase编号: 732978
• 分子式: C18H30N4O2
• 平均质量: 334.4564
• 单一同位素质量: 334.23687622
• SMILES: N1(C(=O)CCCc2c[nH]nc2)C[C@@H](CN2CCCC2)C[C@@H](C1)CO
• Canonical SMILES: OC[C@H]1C[C@H](CN2CCCC2)CN(C1)C(=O)CCCc1c[nH]nc1
• InChI: InChI=1S/C18H30N4O2/c23-14-17-8-16(11-21-6-1-2-7-21)12-22(13-17)18(24)5-3-4-15-9-19-20-10-15/h9-10,16-17,23H,1-8,11-14H2,(H,19,20)/t16-,17+/m1/s1
• InChIKey: IAIQHWSXNPIYER-SJORKVTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.285875
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.0472598
• LogD (pH = 7.4): -1.798612
• Log P: 0.34933695
• 摩尔折射率: 95.8834 cm^3
• 极化性: 36.66046 Å^3
• 极化表面积: 72.46 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: 4
• 质子供体: 2
• Log P: 0.5
• LOG S: -2.07
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 7