1-(cyclopropylmethyl)-3-hydroxy-3-{[4-(1H-pyrazol-1-ylmethyl)piperidin-1-yl]methyl}piperidin-2-one

• ChemBase编号: 666324
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: C1(C(=O)N(CC2CC2)CCC1)(CN1CCC(Cn2nccc2)CC1)O
• Canonical SMILES: O=C1N(CCCC1(O)CN1CCC(CC1)Cn1cccn1)CC1CC1
• InChI: InChI=1S/C19H30N4O2/c24-18-19(25,7-1-9-22(18)13-16-3-4-16)15-21-11-5-17(6-12-21)14-23-10-2-8-20-23/h2,8,10,16-17,25H,1,3-7,9,11-15H2
• InChIKey: ZVHNHJDHGIHJIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-3-hydroxy-3-{[4-(1H-pyrazol-1-ylmethyl)piperidin-1-yl]methyl}piperidin-2-one
• IUPAC传统名: 1-(cyclopropylmethyl)-3-hydroxy-3-{[4-(pyrazol-1-ylmethyl)piperidin-1-yl]methyl}piperidin-2-one
• 别名: 1-(cyclopropylmethyl)-3-hydroxy-3-{[4-(1H-pyrazol-1-ylmethyl)-1-piperidinyl]methyl}-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.449232
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.5607934
• LogD (pH = 7.4): -1.1873529
• Log P: 0.7910925
• 摩尔折射率: 108.416 cm^3
• 极化性: 37.69736 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: 5
• 质子供体: 1
• Log P: 1.58
• LOG S: -2.56
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 6