propan-2-yl 4-{3-[(2-phenylethyl)carbamoyl]piperidin-1-yl}piperidine-1-carboxylate

• ChemBase编号: 860285
• 分子式: C23H35N3O3
• 平均质量: 401.5423
• 单一同位素质量: 401.267842
• SMILES: C(=O)(N1CCC(N2CC(C(=O)NCCc3ccccc3)CCC2)CC1)OC(C)C
• Canonical SMILES: CC(OC(=O)N1CCC(CC1)N1CCCC(C1)C(=O)NCCc1ccccc1)C
• InChI: InChI=1S/C23H35N3O3/c1-18(2)29-23(28)25-15-11-21(12-16-25)26-14-6-9-20(17-26)22(27)24-13-10-19-7-4-3-5-8-19/h3-5,7-8,18,20-21H,6,9-17H2,1-2H3,(H,24,27)
• InChIKey: BOSFUQSPQLXBML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: propan-2-yl 4-{3-[(2-phenylethyl)carbamoyl]piperidin-1-yl}piperidine-1-carboxylate
• IUPAC传统名: isopropyl 4-{3-[(2-phenylethyl)carbamoyl]piperidin-1-yl}piperidine-1-carboxylate
• 别名: isopropyl 3-{[(2-phenylethyl)amino]carbonyl}-1,4'-bipiperidine-1'-carboxylate

理论计算性质

JChem

• Acid pKa: 15.777731
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.86304957
• LogD (pH = 7.4): 0.49451604
• Log P: 2.49543
• 摩尔折射率: 114.8158 cm^3
• 极化性: 44.812405 Å^3
• 极化表面积: 61.88 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: 1
• Log P: 2.74
• LOG S: -4.47
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7