2-(4-chloro-2-{[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]methyl}phenoxy)acetic acid

• ChemBase编号: 608194
• 分子式: C16H22ClNO4
• 平均质量: 327.80318
• 单一同位素质量: 327.12373587
• SMILES: c1(CN2C[C@H]([C@](CC2)(O)C)C)c(OCC(=O)O)ccc(c1)Cl
• Canonical SMILES: OC(=O)COc1ccc(cc1CN1CC[C@]([C@@H](C1)C)(C)O)Cl
• InChI: InChI=1S/C16H22ClNO4/c1-11-8-18(6-5-16(11,2)21)9-12-7-13(17)3-4-14(12)22-10-15(19)20/h3-4,7,11,21H,5-6,8-10H2,1-2H3,(H,19,20)/t11-,16+/m1/s1
• InChIKey: ACXKOOLYGNZLJF-BZNIZROVSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chloro-2-{[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]methyl}phenoxy)acetic acid
• IUPAC传统名: 4-chloro-2-{[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]methyl}phenoxyacetic acid
• 别名: (4-chloro-2-{[(3R*,4S*)-4-hydroxy-3,4-dimethyl-1-piperidinyl]methyl}phenoxy)acetic acid

理论计算性质

JChem

• Acid pKa: 3.2885854
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.80942464
• LogD (pH = 7.4): -0.9462199
• Log P: -0.81262726
• 摩尔折射率: 84.7322 cm^3
• 极化性: 33.25128 Å^3
• 极化表面积: 70.0 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: 5
• 质子供体: 2
• Log P: 1.75
• LOG S: -5.16
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 5