methyl 3-({2-[(1-cyclopentylpiperidin-4-yl)oxy]-5-methoxyphenyl}formamido)propanoate

• ChemBase编号: 614560
• 分子式: C22H32N2O5
• 平均质量: 404.49988
• 单一同位素质量: 404.23112213
• SMILES: c1(c(OC2CCN(CC2)C2CCCC2)ccc(c1)OC)C(=O)NCCC(=O)OC
• Canonical SMILES: COC(=O)CCNC(=O)c1cc(OC)ccc1OC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C22H32N2O5/c1-27-18-7-8-20(19(15-18)22(26)23-12-9-21(25)28-2)29-17-10-13-24(14-11-17)16-5-3-4-6-16/h7-8,15-17H,3-6,9-14H2,1-2H3,(H,23,26)
• InChIKey: KFLXPZUDURXEAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-({2-[(1-cyclopentylpiperidin-4-yl)oxy]-5-methoxyphenyl}formamido)propanoate
• IUPAC传统名: methyl 3-({2-[(1-cyclopentylpiperidin-4-yl)oxy]-5-methoxyphenyl}formamido)propanoate
• 别名: methyl N-{2-[(1-cyclopentyl-4-piperidinyl)oxy]-5-methoxybenzoyl}-beta-alaninate

理论计算性质

JChem

• Acid pKa: 13.721321
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3983673
• LogD (pH = 7.4): -0.07812208
• Log P: 1.9746177
• 摩尔折射率: 110.3769 cm^3
• 极化性: 42.993797 Å^3
• 极化表面积: 77.1 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: 2.63
• LOG S: -4.41
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 7