N4-[(1R,2R)-2-(benzyloxy)cyclopentyl]-N1,N1-dimethylpiperidine-1,4-dicarboxamide

• ChemBase编号: 686971
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: C(=O)(N1CCC(C(=O)N[C@H]2[C@H](OCc3ccccc3)CCC2)CC1)N(C)C
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)N(C)C)N[C@@H]1CCC[C@H]1OCc1ccccc1
• InChI: InChI=1S/C21H31N3O3/c1-23(2)21(26)24-13-11-17(12-14-24)20(25)22-18-9-6-10-19(18)27-15-16-7-4-3-5-8-16/h3-5,7-8,17-19H,6,9-15H2,1-2H3,(H,22,25)/t18-,19-/m1/s1
• InChIKey: HBIBNLSPIMUZBI-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: N4-[(1R,2R)-2-(benzyloxy)cyclopentyl]-N1,N1-dimethylpiperidine-1,4-dicarboxamide
• IUPAC传统名: N4-[(1R,2R)-2-(benzyloxy)cyclopentyl]-N1,N1-dimethylpiperidine-1,4-dicarboxamide
• 别名: N~4~-[(1R,2R)-2-(benzyloxy)cyclopentyl]-N~1~,N~1~-dimethylpiperidine-1,4-dicarboxamide

理论计算性质

JChem

• Acid pKa: 15.640724
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6681118
• LogD (pH = 7.4): 1.6681124
• Log P: 1.6681124
• 摩尔折射率: 104.9687 cm^3
• 极化性: 40.74013 Å^3
• 极化表面积: 61.88 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: 3
• 质子供体: 1
• Log P: 2.07
• LOG S: -3.69
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5