methyl 1-{4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]benzoyl}piperidine-2-carboxylate

• ChemBase编号: 636702
• 分子式: C23H30N2O5
• 平均质量: 414.4947
• 单一同位素质量: 414.21547207
• SMILES: N1(C(=O)c2ccc(OC3CCN(C(=O)C4CC4)CC3)cc2)C(C(=O)OC)CCCC1
• Canonical SMILES: COC(=O)C1CCCCN1C(=O)c1ccc(cc1)OC1CCN(CC1)C(=O)C1CC1
• InChI: InChI=1S/C23H30N2O5/c1-29-23(28)20-4-2-3-13-25(20)22(27)17-7-9-18(10-8-17)30-19-11-14-24(15-12-19)21(26)16-5-6-16/h7-10,16,19-20H,2-6,11-15H2,1H3
• InChIKey: RXQPHRAXMPIFOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-{4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]benzoyl}piperidine-2-carboxylate
• IUPAC传统名: methyl 1-{4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]benzoyl}piperidine-2-carboxylate
• 别名: methyl 1-(4-{[1-(cyclopropylcarbonyl)-4-piperidinyl]oxy}benzoyl)-2-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8332632
• LogD (pH = 7.4): 1.8332634
• Log P: 1.8332634
• 摩尔折射率: 111.2555 cm^3
• 极化性: 43.128742 Å^3
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.26
• LOG S: -3.72
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 5