2-[4-(2-chloro-4-{[2-(dimethylamino)ethyl]carbamoyl}phenoxy)piperidin-1-yl]acetic acid

• ChemBase编号: 664232
• 分子式: C18H26ClN3O4
• 平均质量: 383.86974
• 单一同位素质量: 383.16118401
• SMILES: C(=O)(c1cc(c(OC2CCN(CC(=O)O)CC2)cc1)Cl)NCCN(C)C
• Canonical SMILES: CN(CCNC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)CC(=O)O)C
• InChI: InChI=1S/C18H26ClN3O4/c1-21(2)10-7-20-18(25)13-3-4-16(15(19)11-13)26-14-5-8-22(9-6-14)12-17(23)24/h3-4,11,14H,5-10,12H2,1-2H3,(H,20,25)(H,23,24)
• InChIKey: VUVRTYUFCODGRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(2-chloro-4-{[2-(dimethylamino)ethyl]carbamoyl}phenoxy)piperidin-1-yl]acetic acid
• IUPAC传统名: [4-(2-chloro-4-{[2-(dimethylamino)ethyl]carbamoyl}phenoxy)piperidin-1-yl]acetic acid
• 别名: {4-[2-chloro-4-({[2-(dimethylamino)ethyl]amino}carbonyl)phenoxy]piperidin-1-yl}acetic acid

理论计算性质

JChem

• Acid pKa: 0.9044471
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.5059915
• LogD (pH = 7.4): -2.7406843
• Log P: -1.9645443
• 摩尔折射率: 100.8559 cm^3
• 极化性: 38.878265 Å^3
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.9
• LOG S: -5.69
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 8