methyl 4-({4-[4-(piperidine-1-carbonyl)phenoxy]piperidin-1-yl}methyl)benzoate

• ChemBase编号: 767439
• 分子式: C26H32N2O4
• 平均质量: 436.54328
• 单一同位素质量: 436.23620751
• SMILES: C(=O)(N1CCCCC1)c1ccc(OC2CCN(Cc3ccc(C(=O)OC)cc3)CC2)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)CN1CCC(CC1)Oc1ccc(cc1)C(=O)N1CCCCC1
• InChI: InChI=1S/C26H32N2O4/c1-31-26(30)22-7-5-20(6-8-22)19-27-17-13-24(14-18-27)32-23-11-9-21(10-12-23)25(29)28-15-3-2-4-16-28/h5-12,24H,2-4,13-19H2,1H3
• InChIKey: NXOJSMUPYSCISR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-({4-[4-(piperidine-1-carbonyl)phenoxy]piperidin-1-yl}methyl)benzoate
• IUPAC传统名: methyl 4-({4-[4-(piperidine-1-carbonyl)phenoxy]piperidin-1-yl}methyl)benzoate
• 别名: methyl 4-({4-[4-(1-piperidinylcarbonyl)phenoxy]-1-piperidinyl}methyl)benzoate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1830266
• LogD (pH = 7.4): 2.9535275
• Log P: 3.7186892
• 摩尔折射率: 125.624 cm^3
• 极化性: 48.170113 Å^3
• 极化表面积: 59.08 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: 5
• 质子供体: 0
• Log P: 3.83
• LOG S: -4.77
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 6