N-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}-N-(pyridin-4-ylmethyl)furan-2-carboxamide

• ChemBase编号: 730905
• 分子式: C23H32N4O2
• 平均质量: 396.52578
• 单一同位素质量: 396.25252628
• SMILES: N(C(=O)c1occc1)(Cc1ccncc1)CC1CCN(C2CCN(CC2)C)CC1
• Canonical SMILES: CN1CCC(CC1)N1CCC(CC1)CN(C(=O)c1ccco1)Cc1ccncc1
• InChI: InChI=1S/C23H32N4O2/c1-25-12-8-21(9-13-25)26-14-6-20(7-15-26)18-27(17-19-4-10-24-11-5-19)23(28)22-3-2-16-29-22/h2-5,10-11,16,20-21H,6-9,12-15,17-18H2,1H3
• InChIKey: KVUQPGCZQJZWNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}-N-(pyridin-4-ylmethyl)furan-2-carboxamide
• IUPAC传统名: N-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}-N-(pyridin-4-ylmethyl)furan-2-carboxamide
• 别名: N-[(1'-methyl-1,4'-bipiperidin-4-yl)methyl]-N-(4-pyridinylmethyl)-2-furamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.841868
• LogD (pH = 7.4): -1.4074471
• Log P: 1.3524985
• 摩尔折射率: 115.4966 cm^3
• 极化性: 44.25932 Å^3
• 极化表面积: 52.82 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: 1.12
• LOG S: -1.49
• 极化表面积: 52.82 Å^2
• 可自由旋转的化学键: 6