methyl 3-{3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidine-1-carbonyl}benzoate

• ChemBase编号: 353844
• 分子式: C25H31N3O4
• 平均质量: 437.53134
• 单一同位素质量: 437.23145649
• SMILES: N1(C(=O)c2cc(C(=O)OC)ccc2)CC(N2CCN(c3c(OC)cccc3)CC2)CCC1
• Canonical SMILES: COC(=O)c1cccc(c1)C(=O)N1CCCC(C1)N1CCN(CC1)c1ccccc1OC
• InChI: InChI=1S/C25H31N3O4/c1-31-23-11-4-3-10-22(23)27-15-13-26(14-16-27)21-9-6-12-28(18-21)24(29)19-7-5-8-20(17-19)25(30)32-2/h3-5,7-8,10-11,17,21H,6,9,12-16,18H2,1-2H3
• InChIKey: OEZORHIDWPQFMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-{3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidine-1-carbonyl}benzoate
• IUPAC传统名: methyl 3-{3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidine-1-carbonyl}benzoate
• 别名: methyl 3-({3-[4-(2-methoxyphenyl)-1-piperazinyl]-1-piperidinyl}carbonyl)benzoate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6097394
• LogD (pH = 7.4): 3.1156943
• Log P: 3.3394928
• 摩尔折射率: 125.1972 cm^3
• 极化性: 47.47819 Å^3
• 极化表面积: 62.32 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: 2.8
• LOG S: -4.06
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 4