2-(4-chloro-2-{[(4S)-4-hydroxy-3,3,4-trimethylpiperidin-1-yl]methyl}phenoxy)acetamide

• ChemBase编号: 651895
• 分子式: C17H25ClN2O3
• 平均质量: 340.845
• 单一同位素质量: 340.15537035
• SMILES: C1([C@](CCN(C1)Cc1c(OCC(=O)N)ccc(c1)Cl)(O)C)(C)C
• Canonical SMILES: NC(=O)COc1ccc(cc1CN1CC[C@](C(C1)(C)C)(C)O)Cl
• InChI: InChI=1S/C17H25ClN2O3/c1-16(2)11-20(7-6-17(16,3)22)9-12-8-13(18)4-5-14(12)23-10-15(19)21/h4-5,8,22H,6-7,9-11H2,1-3H3,(H2,19,21)/t17-/m0/s1
• InChIKey: MSSJZBSSKFVABA-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chloro-2-{[(4S)-4-hydroxy-3,3,4-trimethylpiperidin-1-yl]methyl}phenoxy)acetamide
• IUPAC传统名: 2-(4-chloro-2-{[(4S)-4-hydroxy-3,3,4-trimethylpiperidin-1-yl]methyl}phenoxy)acetamide
• 别名: 2-(4-chloro-2-{[(4S)-4-hydroxy-3,3,4-trimethyl-1-piperidinyl]methyl}phenoxy)acetamide

理论计算性质

JChem

• Acid pKa: 14.291348
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.45160517
• LogD (pH = 7.4): 1.2107114
• Log P: 1.6023681
• 摩尔折射率: 90.8973 cm^3
• 极化性: 35.761604 Å^3
• 极化表面积: 75.79 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: 2
• Log P: 1.71
• LOG S: -3.15
• 极化表面积: 75.79 Å^2
• 可自由旋转的化学键: 5