4-[(1-{[5-(methoxymethyl)furan-2-yl]methyl}piperidin-4-yl)oxy]-N-(pyridin-2-ylmethyl)benzamide

• ChemBase编号: 795556
• 分子式: C25H29N3O4
• 平均质量: 435.51546
• 单一同位素质量: 435.21580642
• SMILES: c1(oc(cc1)COC)CN1CCC(Oc2ccc(C(=O)NCc3ncccc3)cc2)CC1
• Canonical SMILES: COCc1ccc(o1)CN1CCC(CC1)Oc1ccc(cc1)C(=O)NCc1ccccn1
• InChI: InChI=1S/C25H29N3O4/c1-30-18-24-10-9-23(32-24)17-28-14-11-22(12-15-28)31-21-7-5-19(6-8-21)25(29)27-16-20-4-2-3-13-26-20/h2-10,13,22H,11-12,14-18H2,1H3,(H,27,29)
• InChIKey: KRZYEEFYHNXCDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-{[5-(methoxymethyl)furan-2-yl]methyl}piperidin-4-yl)oxy]-N-(pyridin-2-ylmethyl)benzamide
• IUPAC传统名: 4-[(1-{[5-(methoxymethyl)furan-2-yl]methyl}piperidin-4-yl)oxy]-N-(pyridin-2-ylmethyl)benzamide
• 别名: 4-[(1-{[5-(methoxymethyl)-2-furyl]methyl}-4-piperidinyl)oxy]-N-(2-pyridinylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.896722
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.15981235
• LogD (pH = 7.4): 1.576221
• Log P: 2.0854673
• 摩尔折射率: 122.329 cm^3
• 极化性: 47.046516 Å^3
• 极化表面积: 76.83 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.33
• LOG S: -4.65
• 极化表面积: 76.83 Å^2
• 可自由旋转的化学键: 8