1-(cyclohexylmethyl)-3-({[(3,5-dimethyl-1H-pyrazol-4-yl)methyl](methyl)amino}methyl)-3-hydroxypiperidin-2-one

• ChemBase编号: 684935
• 分子式: C20H34N4O2
• 平均质量: 362.50956
• 单一同位素质量: 362.26817635
• SMILES: c1(c([nH]nc1C)C)CN(CC1(C(=O)N(CC2CCCCC2)CCC1)O)C
• Canonical SMILES: CN(CC1(O)CCCN(C1=O)CC1CCCCC1)Cc1c(C)n[nH]c1C
• InChI: InChI=1S/C20H34N4O2/c1-15-18(16(2)22-21-15)13-23(3)14-20(26)10-7-11-24(19(20)25)12-17-8-5-4-6-9-17/h17,26H,4-14H2,1-3H3,(H,21,22)
• InChIKey: RNLDSOCTIVGPOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-3-({[(3,5-dimethyl-1H-pyrazol-4-yl)methyl](methyl)amino}methyl)-3-hydroxypiperidin-2-one
• IUPAC传统名: 1-(cyclohexylmethyl)-3-({[(3,5-dimethyl-1H-pyrazol-4-yl)methyl](methyl)amino}methyl)-3-hydroxypiperidin-2-one
• 别名: 1-(cyclohexylmethyl)-3-{[[(3,5-dimethyl-1H-pyrazol-4-yl)methyl](methyl)amino]methyl}-3-hydroxy-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.441995
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.9204936
• LogD (pH = 7.4): 0.8522657
• Log P: 1.7860439
• 摩尔折射率: 105.0178 cm^3
• 极化性: 40.17995 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: 3.06
• LOG S: -2.69
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 6