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

• ChemBase编号: 744025
• 分子式: C19H31N3O2S
• 平均质量: 365.53334
• 单一同位素质量: 365.21369825
• SMILES: C1(C(=O)N(CC2CCCCC2)CCC1)(CN(Cc1nc(sc1)C)C)O
• Canonical SMILES: CN(CC1(O)CCCN(C1=O)CC1CCCCC1)Cc1csc(n1)C
• InChI: InChI=1S/C19H31N3O2S/c1-15-20-17(13-25-15)12-21(2)14-19(24)9-6-10-22(18(19)23)11-16-7-4-3-5-8-16/h13,16,24H,3-12,14H2,1-2H3
• InChIKey: NULMMQADEWQZNZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.442502
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.38097072
• LogD (pH = 7.4): 1.8279666
• Log P: 2.0142577
• 摩尔折射率: 100.7161 cm^3
• 极化性: 39.39261 Å^3
• 极化表面积: 56.67 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: 1
• Log P: 3.36
• LOG S: -2.82
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 6