methyl 4-({4-[(1-cyclopentylpiperidin-4-yl)oxy]-3-methoxyphenyl}formamido)butanoate

• ChemBase编号: 468795
• 分子式: C23H34N2O5
• 平均质量: 418.52646
• 单一同位素质量: 418.2467722
• SMILES: N1(CCC(Oc2c(cc(C(=O)NCCCC(=O)OC)cc2)OC)CC1)C1CCCC1
• Canonical SMILES: COC(=O)CCCNC(=O)c1ccc(c(c1)OC)OC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C23H34N2O5/c1-28-21-16-17(23(27)24-13-5-8-22(26)29-2)9-10-20(21)30-19-11-14-25(15-12-19)18-6-3-4-7-18/h9-10,16,18-19H,3-8,11-15H2,1-2H3,(H,24,27)
• InChIKey: IERPKCGNPYPUEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-({4-[(1-cyclopentylpiperidin-4-yl)oxy]-3-methoxyphenyl}formamido)butanoate
• IUPAC传统名: methyl 4-({4-[(1-cyclopentylpiperidin-4-yl)oxy]-3-methoxyphenyl}formamido)butanoate
• 别名: methyl 4-({4-[(1-cyclopentyl-4-piperidinyl)oxy]-3-methoxybenzoyl}amino)butanoate

理论计算性质

JChem

• Acid pKa: 14.704891
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0996424
• LogD (pH = 7.4): 0.24697465
• Log P: 2.263279
• 摩尔折射率: 115.1319 cm^3
• 极化性: 44.830326 Å^3
• 极化表面积: 77.1 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: 2.68
• LOG S: -5.11
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 8