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

• ChemBase编号: 502352
• 分子式: C18H25NO4
• 平均质量: 319.3954
• 单一同位素质量: 319.17835829
• SMILES: [C@@]1(C2CC2)([C@@H](CN(Cc2c(OCC(=O)O)cccc2)CC1)C)O
• Canonical SMILES: OC(=O)COc1ccccc1CN1CC[C@@]([C@@H](C1)C)(O)C1CC1
• InChI: InChI=1S/C18H25NO4/c1-13-10-19(9-8-18(13,22)15-6-7-15)11-14-4-2-3-5-16(14)23-12-17(20)21/h2-5,13,15,22H,6-12H2,1H3,(H,20,21)/t13-,18+/m1/s1
• InChIKey: XCNKGQAHHMEMFE-ACJLOTCBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.488561
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.996227
• LogD (pH = 7.4): -1.0132538
• Log P: -0.99442405
• 摩尔折射率: 87.1208 cm^3
• 极化性: 34.3076 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: 1.43
• LOG S: -4.82
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 6