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

• ChemBase编号: 817992
• 分子式: C20H23N3O4
• 平均质量: 369.41432
• 单一同位素质量: 369.16885623
• SMILES: C(=O)(NCc1ncccc1)c1ccc(OC2CCN(CC(=O)O)CC2)cc1
• Canonical SMILES: OC(=O)CN1CCC(CC1)Oc1ccc(cc1)C(=O)NCc1ccccn1
• InChI: InChI=1S/C20H23N3O4/c24-19(25)14-23-11-8-18(9-12-23)27-17-6-4-15(5-7-17)20(26)22-13-16-3-1-2-10-21-16/h1-7,10,18H,8-9,11-14H2,(H,22,26)(H,24,25)
• InChIKey: WLUAKBGEOXFTAB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.148244
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.7647387
• LogD (pH = 7.4): -1.7541302
• Log P: -1.7501462
• 摩尔折射率: 99.9655 cm^3
• 极化性: 38.590977 Å^3
• 极化表面积: 91.76 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: 1.64
• LOG S: -4.06
• 极化表面积: 91.76 Å^2
• 可自由旋转的化学键: 7