methyl 1-{3-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]benzoyl}piperidine-2-carboxylate

• ChemBase编号: 828341
• 分子式: C23H30N2O5
• 平均质量: 414.4947
• 单一同位素质量: 414.21547207
• SMILES: N1(C(=O)c2cc(OC3CCN(C(=O)C4CC4)CC3)ccc2)C(C(=O)OC)CCCC1
• Canonical SMILES: COC(=O)C1CCCCN1C(=O)c1cccc(c1)OC1CCN(CC1)C(=O)C1CC1
• InChI: InChI=1S/C23H30N2O5/c1-29-23(28)20-7-2-3-12-25(20)22(27)17-5-4-6-19(15-17)30-18-10-13-24(14-11-18)21(26)16-8-9-16/h4-6,15-16,18,20H,2-3,7-14H2,1H3
• InChIKey: GPAXWFPUMNSOBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-{3-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]benzoyl}piperidine-2-carboxylate
• IUPAC传统名: methyl 1-{3-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]benzoyl}piperidine-2-carboxylate
• 别名: methyl 1-(3-{[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: 43.129333 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: -4.13
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 5