methyl 2-{[1-(1-benzylpiperidin-4-yl)piperidin-3-yl]formamido}acetate

• ChemBase编号: 539479
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: N1(CC(C(=O)NCC(=O)OC)CCC1)C1CCN(CC1)Cc1ccccc1
• Canonical SMILES: COC(=O)CNC(=O)C1CCCN(C1)C1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C21H31N3O3/c1-27-20(25)14-22-21(26)18-8-5-11-24(16-18)19-9-12-23(13-10-19)15-17-6-3-2-4-7-17/h2-4,6-7,18-19H,5,8-16H2,1H3,(H,22,26)
• InChIKey: IKAPKOISMABMMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{[1-(1-benzylpiperidin-4-yl)piperidin-3-yl]formamido}acetate
• IUPAC传统名: methyl 2-{[1-(1-benzylpiperidin-4-yl)piperidin-3-yl]formamido}acetate
• 别名: methyl N-[(1'-benzyl-1,4'-bipiperidin-3-yl)carbonyl]glycinate

理论计算性质

JChem

• Acid pKa: 12.832046
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.9732878
• LogD (pH = 7.4): -1.7403972
• Log P: 1.2110777
• 摩尔折射率: 105.8523 cm^3
• 极化性: 41.518 Å^3
• 极化表面积: 61.88 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: 1
• Log P: 2.02
• LOG S: -2.21
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6