2-(4-chloro-2-{[4-(pyridin-4-yl)piperidin-1-yl]methyl}phenoxy)acetic acid

• ChemBase编号: 502906
• 分子式: C19H21ClN2O3
• 平均质量: 360.83464
• 单一同位素质量: 360.12407022
• SMILES: c1(CN2CCC(CC2)c2ccncc2)c(OCC(=O)O)ccc(c1)Cl
• Canonical SMILES: OC(=O)COc1ccc(cc1CN1CCC(CC1)c1ccncc1)Cl
• InChI: InChI=1S/C19H21ClN2O3/c20-17-1-2-18(25-13-19(23)24)16(11-17)12-22-9-5-15(6-10-22)14-3-7-21-8-4-14/h1-4,7-8,11,15H,5-6,9-10,12-13H2,(H,23,24)
• InChIKey: RIDLSJJFWMJZBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chloro-2-{[4-(pyridin-4-yl)piperidin-1-yl]methyl}phenoxy)acetic acid
• IUPAC传统名: 4-chloro-2-{[4-(pyridin-4-yl)piperidin-1-yl]methyl}phenoxyacetic acid
• 别名: {4-chloro-2-[(4-pyridin-4-ylpiperidin-1-yl)methyl]phenoxy}acetic acid

理论计算性质

Provided by Chembridge

• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1
• Log P: 2.15
• LOG S: -4.44

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 3.3580525
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.085670084
• LogD (pH = 7.4): 0.11859372
• Log P: 0.18155238
• 摩尔折射率: 96.582 cm^3
• 极化性: 37.532276 Å^3
• 极化表面积: 62.66 Å^2