cyclopentyl 4-[(4-carbamoylpiperidine-1-carbonyl)amino]benzoate

• ChemBase编号: 514280
• 分子式: C19H25N3O4
• 平均质量: 359.4195
• 单一同位素质量: 359.1845063
• SMILES: C(=O)(N1CCC(C(=O)N)CC1)Nc1ccc(C(=O)OC2CCCC2)cc1
• Canonical SMILES: NC(=O)C1CCN(CC1)C(=O)Nc1ccc(cc1)C(=O)OC1CCCC1
• InChI: InChI=1S/C19H25N3O4/c20-17(23)13-9-11-22(12-10-13)19(25)21-15-7-5-14(6-8-15)18(24)26-16-3-1-2-4-16/h5-8,13,16H,1-4,9-12H2,(H2,20,23)(H,21,25)
• InChIKey: AWNTUKFXJULSTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: cyclopentyl 4-[(4-carbamoylpiperidine-1-carbonyl)amino]benzoate
• IUPAC传统名: cyclopentyl 4-(4-carbamoylpiperidine-1-carbonylamino)benzoate
• 别名: cyclopentyl 4-({[4-(aminocarbonyl)piperidin-1-yl]carbonyl}amino)benzoate

理论计算性质

JChem

• Acid pKa: 12.646546
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9491096
• LogD (pH = 7.4): 1.9491073
• Log P: 1.9491097
• 摩尔折射率: 98.0337 cm^3
• 极化性: 37.127766 Å^3
• 极化表面积: 101.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.2
• LOG S: -2.85
• 极化表面积: 101.73 Å^2
• 可自由旋转的化学键: 5