methyl 2-{[1-(4-cyclopentaneamidophenyl)piperidin-4-yl]amino}acetate

• ChemBase编号: 821180
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: C(=O)(Nc1ccc(N2CCC(NCC(=O)OC)CC2)cc1)C1CCCC1
• Canonical SMILES: COC(=O)CNC1CCN(CC1)c1ccc(cc1)NC(=O)C1CCCC1
• InChI: InChI=1S/C20H29N3O3/c1-26-19(24)14-21-16-10-12-23(13-11-16)18-8-6-17(7-9-18)22-20(25)15-4-2-3-5-15/h6-9,15-16,21H,2-5,10-14H2,1H3,(H,22,25)
• InChIKey: YEQHGOHTBCXKKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{[1-(4-cyclopentaneamidophenyl)piperidin-4-yl]amino}acetate
• IUPAC传统名: methyl 2-{[1-(4-cyclopentaneamidophenyl)piperidin-4-yl]amino}acetate
• 别名: methyl N-(1-{4-[(cyclopentylcarbonyl)amino]phenyl}-4-piperidinyl)glycinate

理论计算性质

JChem

• Acid pKa: 15.575063
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1772916
• LogD (pH = 7.4): 2.199745
• Log P: 2.2555692
• 摩尔折射率: 102.9609 cm^3
• 极化性: 39.28216 Å^3
• 极化表面积: 70.67 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: 4
• 质子供体: 2
• Log P: 2.26
• LOG S: -4.39
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6