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

• ChemBase编号: 634185
• 分子式: C18H27NO5
• 平均质量: 337.41068
• 单一同位素质量: 337.18892297
• SMILES: C1([C@](CCN(C1)Cc1c(OCC(=O)O)cccc1)(O)COC)(C)C
• Canonical SMILES: COC[C@]1(O)CCN(CC1(C)C)Cc1ccccc1OCC(=O)O
• InChI: InChI=1S/C18H27NO5/c1-17(2)12-19(9-8-18(17,22)13-23-3)10-14-6-4-5-7-15(14)24-11-16(20)21/h4-7,22H,8-13H2,1-3H3,(H,20,21)/t18-/m1/s1
• InChIKey: BIQGJWRLVIRUTJ-GOSISDBHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.383864
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.3296431
• LogD (pH = 7.4): -1.3723541
• Log P: -1.3291094
• 摩尔折射率: 90.5652 cm^3
• 极化性: 35.74156 Å^3
• 极化表面积: 79.23 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.05
• LOG S: -4.63
• 极化表面积: 79.23 Å^2
• 可自由旋转的化学键: 7