1-{1-[(4,5-dimethylfuran-2-yl)methyl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide

• ChemBase编号: 562895
• 分子式: C24H34N4O2
• 平均质量: 410.55236
• 单一同位素质量: 410.26817635
• SMILES: c1(oc(c(c1)C)C)CN1CCC(N2CCC(C(=O)NCc3cnccc3)CC2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)Cc1oc(c(c1)C)C)NCc1cccnc1
• InChI: InChI=1S/C24H34N4O2/c1-18-14-23(30-19(18)2)17-27-10-7-22(8-11-27)28-12-5-21(6-13-28)24(29)26-16-20-4-3-9-25-15-20/h3-4,9,14-15,21-22H,5-8,10-13,16-17H2,1-2H3,(H,26,29)
• InChIKey: YPNXWHLNEBYNGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(4,5-dimethylfuran-2-yl)methyl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: 1-{1-[(4,5-dimethylfuran-2-yl)methyl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
• 别名: 1'-[(4,5-dimethyl-2-furyl)methyl]-N-(3-pyridinylmethyl)-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.451837
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.0974622
• LogD (pH = 7.4): -0.7757255
• Log P: 1.7113229
• 摩尔折射率: 120.1901 cm^3
• 极化性: 46.154804 Å^3
• 极化表面积: 61.61 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: 1.39
• LOG S: -3.39
• 极化表面积: 61.61 Å^2
• 可自由旋转的化学键: 6