1-(cyclohexylmethyl)-3-hydroxy-3-{[methyl(1-methylpiperidin-4-yl)amino]methyl}piperidin-2-one

• ChemBase编号: 588635
• 分子式: C20H37N3O2
• 平均质量: 351.52668
• 单一同位素质量: 351.28857744
• SMILES: C1(C(=O)N(CC2CCCCC2)CCC1)(CN(C1CCN(CC1)C)C)O
• Canonical SMILES: CN1CCC(CC1)N(CC1(O)CCCN(C1=O)CC1CCCCC1)C
• InChI: InChI=1S/C20H37N3O2/c1-21-13-9-18(10-14-21)22(2)16-20(25)11-6-12-23(19(20)24)15-17-7-4-3-5-8-17/h17-18,25H,3-16H2,1-2H3
• InChIKey: JUTVNBVWGVMJSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-3-hydroxy-3-{[methyl(1-methylpiperidin-4-yl)amino]methyl}piperidin-2-one
• IUPAC传统名: 1-(cyclohexylmethyl)-3-hydroxy-3-{[methyl(1-methylpiperidin-4-yl)amino]methyl}piperidin-2-one
• 别名: 1-(cyclohexylmethyl)-3-hydroxy-3-{[methyl(1-methyl-4-piperidinyl)amino]methyl}-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.466036
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.6769621
• LogD (pH = 7.4): -1.3070536
• Log P: 1.4532614
• 摩尔折射率: 102.4277 cm^3
• 极化性: 40.25937 Å^3
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.71
• LOG S: -1.23
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 5