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

• ChemBase编号: 452797
• 分子式: C24H31N3O4
• 平均质量: 425.52064
• 单一同位素质量: 425.23145649
• SMILES: N1(CCC(CC1)Oc1ccc(C(=O)NCc2ncccc2)cc1)C(CCC(=O)OC)C
• Canonical SMILES: COC(=O)CCC(N1CCC(CC1)Oc1ccc(cc1)C(=O)NCc1ccccn1)C
• InChI: InChI=1S/C24H31N3O4/c1-18(6-11-23(28)30-2)27-15-12-22(13-16-27)31-21-9-7-19(8-10-21)24(29)26-17-20-5-3-4-14-25-20/h3-5,7-10,14,18,22H,6,11-13,15-17H2,1-2H3,(H,26,29)
• InChIKey: AWRMRIFIKNQBHQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.896722
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.77093786
• LogD (pH = 7.4): 1.0073043
• Log P: 2.071096
• 摩尔折射率: 118.6078 cm^3
• 极化性: 46.193665 Å^3
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.46
• LOG S: -4.93
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 9