1-{3-[4-(furan-2-ylmethyl)piperazine-1-carbonyl]piperidin-1-yl}-2-methoxyethan-1-one

• ChemBase编号: 641525
• 分子式: C18H27N3O4
• 平均质量: 349.42468
• 单一同位素质量: 349.20015636
• SMILES: C(=O)(C1CN(C(=O)COC)CCC1)N1CCN(Cc2occc2)CC1
• Canonical SMILES: COCC(=O)N1CCCC(C1)C(=O)N1CCN(CC1)Cc1ccco1
• InChI: InChI=1S/C18H27N3O4/c1-24-14-17(22)21-6-2-4-15(12-21)18(23)20-9-7-19(8-10-20)13-16-5-3-11-25-16/h3,5,11,15H,2,4,6-10,12-14H2,1H3
• InChIKey: RAHMKZGXGAWBDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[4-(furan-2-ylmethyl)piperazine-1-carbonyl]piperidin-1-yl}-2-methoxyethan-1-one
• IUPAC传统名: 1-{3-[4-(furan-2-ylmethyl)piperazine-1-carbonyl]piperidin-1-yl}-2-methoxyethanone
• 别名: 1-(2-furylmethyl)-4-{[1-(methoxyacetyl)piperidin-3-yl]carbonyl}piperazine

理论计算性质

JChem

• Acid pKa: 19.830074
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1915034
• LogD (pH = 7.4): -0.29568446
• Log P: -0.25579077
• 摩尔折射率: 93.6098 cm^3
• 极化性: 36.19575 Å^3
• 极化表面积: 66.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.21
• LOG S: -3.24
• 极化表面积: 66.23 Å^2
• 可自由旋转的化学键: 5