methyl 4-({3-[4-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl}methyl)benzoate

• ChemBase编号: 608096
• 分子式: C20H30N2O3
• 平均质量: 346.4638
• 单一同位素质量: 346.22564283
• SMILES: N1(C2CN(Cc3ccc(C(=O)OC)cc3)CCC2)CCC(CC1)CO
• Canonical SMILES: OCC1CCN(CC1)C1CCCN(C1)Cc1ccc(cc1)C(=O)OC
• InChI: InChI=1S/C20H30N2O3/c1-25-20(24)18-6-4-16(5-7-18)13-21-10-2-3-19(14-21)22-11-8-17(15-23)9-12-22/h4-7,17,19,23H,2-3,8-15H2,1H3
• InChIKey: PEVUQDFZVMVLBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-({3-[4-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl}methyl)benzoate
• IUPAC传统名: methyl 4-({3-[4-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl}methyl)benzoate
• 别名: methyl 4-{[4-(hydroxymethyl)-1,3'-bipiperidin-1'-yl]methyl}benzoate

理论计算性质

JChem

• Acid pKa: 15.46719
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4548694
• LogD (pH = 7.4): 0.017855475
• Log P: 2.180989
• 摩尔折射率: 100.3986 cm^3
• 极化性: 39.056267 Å^3
• 极化表面积: 53.01 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: 1
• Log P: 2.27
• LOG S: -2.34
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5