1-(cyclohexylmethyl)-3-hydroxy-3-({methyl[(5-methyl-1H-pyrazol-3-yl)methyl]amino}methyl)piperidin-2-one

• ChemBase编号: 716314
• 分子式: C19H32N4O2
• 平均质量: 348.48298
• 单一同位素质量: 348.25252628
• SMILES: C1(C(=O)N(CC2CCCCC2)CCC1)(CN(Cc1n[nH]c(c1)C)C)O
• Canonical SMILES: CN(CC1(O)CCCN(C1=O)CC1CCCCC1)Cc1n[nH]c(c1)C
• InChI: InChI=1S/C19H32N4O2/c1-15-11-17(21-20-15)13-22(2)14-19(25)9-6-10-23(18(19)24)12-16-7-4-3-5-8-16/h11,16,25H,3-10,12-14H2,1-2H3,(H,20,21)
• InChIKey: VCSMVURYCDSKFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-3-hydroxy-3-({methyl[(5-methyl-1H-pyrazol-3-yl)methyl]amino}methyl)piperidin-2-one
• IUPAC传统名: 1-(cyclohexylmethyl)-3-hydroxy-3-({methyl[(5-methyl-1H-pyrazol-3-yl)methyl]amino}methyl)piperidin-2-one
• 别名: 1-(cyclohexylmethyl)-3-hydroxy-3-({methyl[(5-methyl-1H-pyrazol-3-yl)methyl]amino}methyl)-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.438602
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.072255515
• LogD (pH = 7.4): 1.4776466
• Log P: 1.7361456
• 摩尔折射率: 99.9041 cm^3
• 极化性: 38.42058 Å^3
• 极化表面积: 72.46 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: 4
• 质子供体: 2
• Log P: 2.89
• LOG S: -2.57
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 6