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

• ChemBase编号: 859677
• 分子式: C18H24ClNO4
• 平均质量: 353.84046
• 单一同位素质量: 353.13938593
• SMILES: [C@@]1(C2CC2)([C@@H](CN(Cc2c(OCC(=O)O)ccc(c2)Cl)CC1)C)O
• Canonical SMILES: OC(=O)COc1ccc(cc1CN1CC[C@@]([C@@H](C1)C)(O)C1CC1)Cl
• InChI: InChI=1S/C18H24ClNO4/c1-12-9-20(7-6-18(12,23)14-2-3-14)10-13-8-15(19)4-5-16(13)24-11-17(21)22/h4-5,8,12,14,23H,2-3,6-7,9-11H2,1H3,(H,21,22)/t12-,18+/m1/s1
• InChIKey: PRQUPGAIJZNXTO-XIKOKIGWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.2889037
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.38726765
• LogD (pH = 7.4): -0.495815
• Log P: -0.38940856
• 摩尔折射率: 91.9256 cm^3
• 极化性: 36.199894 Å^3
• 极化表面积: 70.0 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: 5
• 质子供体: 2
• Log P: 2.12
• LOG S: -5.66
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 6