3-({[(3-chlorophenyl)methyl]amino}methyl)-1-(cyclobutylmethyl)-3-hydroxypiperidin-2-one

• ChemBase编号: 672911
• 分子式: C18H25ClN2O2
• 平均质量: 336.8563
• 单一同位素质量: 336.16045573
• SMILES: C1(=O)N(CC2CCC2)CCCC1(O)CNCc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)CNCC1(O)CCCN(C1=O)CC1CCC1
• InChI: InChI=1S/C18H25ClN2O2/c19-16-7-2-6-15(10-16)11-20-13-18(23)8-3-9-21(17(18)22)12-14-4-1-5-14/h2,6-7,10,14,20,23H,1,3-5,8-9,11-13H2
• InChIKey: STNZCYCLNRNMMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[(3-chlorophenyl)methyl]amino}methyl)-1-(cyclobutylmethyl)-3-hydroxypiperidin-2-one
• IUPAC传统名: 3-({[(3-chlorophenyl)methyl]amino}methyl)-1-(cyclobutylmethyl)-3-hydroxypiperidin-2-one
• 别名: 3-{[(3-chlorobenzyl)amino]methyl}-1-(cyclobutylmethyl)-3-hydroxy-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.451967
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.35942778
• LogD (pH = 7.4): 1.2952145
• Log P: 2.4827878
• 摩尔折射率: 91.8973 cm^3
• 极化性: 36.188007 Å^3
• 极化表面积: 52.57 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: 3
• 质子供体: 2
• Log P: 3.58
• LOG S: -4.05
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6