methyl 4-oxo-4-(4-{3-[(pyridin-2-ylmethyl)carbamoyl]phenoxy}piperidin-1-yl)butanoate

• ChemBase编号: 459273
• 分子式: C23H27N3O5
• 平均质量: 425.47758
• 单一同位素质量: 425.19507098
• SMILES: N1(C(=O)CCC(=O)OC)CCC(Oc2cc(C(=O)NCc3ncccc3)ccc2)CC1
• Canonical SMILES: COC(=O)CCC(=O)N1CCC(CC1)Oc1cccc(c1)C(=O)NCc1ccccn1
• InChI: InChI=1S/C23H27N3O5/c1-30-22(28)9-8-21(27)26-13-10-19(11-14-26)31-20-7-4-5-17(15-20)23(29)25-16-18-6-2-3-12-24-18/h2-7,12,15,19H,8-11,13-14,16H2,1H3,(H,25,29)
• InChIKey: LZGBZWGPZVTLBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-oxo-4-(4-{3-[(pyridin-2-ylmethyl)carbamoyl]phenoxy}piperidin-1-yl)butanoate
• IUPAC传统名: methyl 4-oxo-4-(4-{3-[(pyridin-2-ylmethyl)carbamoyl]phenoxy}piperidin-1-yl)butanoate
• 别名: methyl 4-oxo-4-[4-(3-{[(2-pyridinylmethyl)amino]carbonyl}phenoxy)-1-piperidinyl]butanoate

理论计算性质

JChem

• Acid pKa: 14.435024
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6846509
• LogD (pH = 7.4): 0.7023895
• Log P: 0.70262074
• 摩尔折射率: 113.8145 cm^3
• 极化性: 44.068295 Å^3
• 极化表面积: 97.83 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.99
• LOG S: -4.92
• 极化表面积: 97.83 Å^2
• 可自由旋转的化学键: 8