ethyl 2-({4-[3-(cyclopropylcarbamoyl)piperidin-1-yl]piperidine-1-carbonyl}amino)acetate

• ChemBase编号: 518905
• 分子式: C19H32N4O4
• 平均质量: 380.48178
• 单一同位素质量: 380.24235552
• SMILES: C(=O)(N1CCC(N2CC(C(=O)NC3CC3)CCC2)CC1)NCC(=O)OCC
• Canonical SMILES: CCOC(=O)CNC(=O)N1CCC(CC1)N1CCCC(C1)C(=O)NC1CC1
• InChI: InChI=1S/C19H32N4O4/c1-2-27-17(24)12-20-19(26)22-10-7-16(8-11-22)23-9-3-4-14(13-23)18(25)21-15-5-6-15/h14-16H,2-13H2,1H3,(H,20,26)(H,21,25)
• InChIKey: VBSNQJIZUKOHFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-({4-[3-(cyclopropylcarbamoyl)piperidin-1-yl]piperidine-1-carbonyl}amino)acetate
• IUPAC传统名: ethyl 2-{4-[3-(cyclopropylcarbamoyl)piperidin-1-yl]piperidine-1-carbonylamino}acetate
• 别名: ethyl N-({3-[(cyclopropylamino)carbonyl]-1,4'-bipiperidin-1'-yl}carbonyl)glycinate

理论计算性质

JChem

• Acid pKa: 14.768212
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.9379716
• LogD (pH = 7.4): -2.594008
• Log P: -0.57399815
• 摩尔折射率: 101.0441 cm^3
• 极化性: 39.441063 Å^3
• 极化表面积: 90.98 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: 5
• 质子供体: 2
• Log P: 0.6
• LOG S: -3.61
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 5