benzyl 4-{[(1R)-1-[(carbamoylmethyl)carbamoyl]-3-methylbutyl]carbamoyl}piperidine-1-carboxylate

• ChemBase编号: 183563
• 分子式: C22H32N4O5
• 平均质量: 432.51328
• 单一同位素质量: 432.23727014
• SMILES: C(=O)(N1CCC(C(=O)N[C@@H](C(=O)NCC(=O)N)CC(C)C)CC1)OCc1ccccc1
• Canonical SMILES: CC(C[C@H](C(=O)NCC(=O)N)NC(=O)C1CCN(CC1)C(=O)OCc1ccccc1)C
• InChI: InChI=1S/C22H32N4O5/c1-15(2)12-18(21(29)24-13-19(23)27)25-20(28)17-8-10-26(11-9-17)22(30)31-14-16-6-4-3-5-7-16/h3-7,15,17-18H,8-14H2,1-2H3,(H2,23,27)(H,24,29)(H,25,28)/t18-/m1/s1
• InChIKey: GERRPKWGPQXGKB-GOSISDBHSA-N

名称和登记号

名称

• IUPAC标准名: benzyl 4-{[(1R)-1-[(carbamoylmethyl)carbamoyl]-3-methylbutyl]carbamoyl}piperidine-1-carboxylate
• IUPAC传统名: benzyl 4-{[(1R)-1-(carbamoylmethylcarbamoyl)-3-methylbutyl]carbamoyl}piperidine-1-carboxylate

登记号

• PubChem SID: 164239473
• PubChem CID: 16395737

理论计算性质

• Acid pKa: 12.295796
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.63930345
• LogD (pH = 7.4): 0.6392991
• Log P: 0.639304
• 摩尔折射率: 114.4741 cm^3
• 极化性: 44.64503 Å^3
• 极化表面积: 130.83 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds