2-[2-({3-[(pyridin-4-ylmethyl)carbamoyl]piperazin-1-yl}methyl)phenoxy]acetic acid

• ChemBase编号: 600611
• 分子式: C20H24N4O4
• 平均质量: 384.42896
• 单一同位素质量: 384.17975527
• SMILES: C1(C(=O)NCc2ccncc2)NCCN(C1)Cc1c(OCC(=O)O)cccc1
• Canonical SMILES: OC(=O)COc1ccccc1CN1CCNC(C1)C(=O)NCc1ccncc1
• InChI: InChI=1S/C20H24N4O4/c25-19(26)14-28-18-4-2-1-3-16(18)12-24-10-9-22-17(13-24)20(27)23-11-15-5-7-21-8-6-15/h1-8,17,22H,9-14H2,(H,23,27)(H,25,26)
• InChIKey: LPTQQXWXUTYNJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-({3-[(pyridin-4-ylmethyl)carbamoyl]piperazin-1-yl}methyl)phenoxy]acetic acid
• IUPAC传统名: 2-({3-[(pyridin-4-ylmethyl)carbamoyl]piperazin-1-yl}methyl)phenoxyacetic acid
• 别名: {2-[(3-{[(4-pyridinylmethyl)amino]carbonyl}-1-piperazinyl)methyl]phenoxy}acetic acid

理论计算性质

JChem

• Acid pKa: 2.5183535
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -2.3941753
• LogD (pH = 7.4): -2.3481352
• Log P: -2.3136883
• 摩尔折射率: 102.9084 cm^3
• 极化性: 40.32978 Å^3
• 极化表面积: 103.79 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: 7
• 质子供体: 3
• Log P: -0.17
• LOG S: -1.87
• 极化表面积: 103.79 Å^2
• 可自由旋转的化学键: 8