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

• ChemBase编号: 502614
• 分子式: C25H29N3O3
• 平均质量: 419.51606
• 单一同位素质量: 419.2208918
• SMILES: c1(oc(c(c1)C)C)CN1CCC(Oc2ccc(C(=O)NCc3ccncc3)cc2)CC1
• Canonical SMILES: O=C(c1ccc(cc1)OC1CCN(CC1)Cc1oc(c(c1)C)C)NCc1ccncc1
• InChI: InChI=1S/C25H29N3O3/c1-18-15-24(30-19(18)2)17-28-13-9-23(10-14-28)31-22-5-3-21(4-6-22)25(29)27-16-20-7-11-26-12-8-20/h3-8,11-12,15,23H,9-10,13-14,16-17H2,1-2H3,(H,27,29)
• InChIKey: NZPUCYBHEYRKQE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.996096
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.23738566
• LogD (pH = 7.4): 2.118157
• Log P: 2.9212003
• 摩尔折射率: 121.5975 cm^3
• 极化性: 46.199207 Å^3
• 极化表面积: 67.6 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: 3.5
• LOG S: -5.33
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 7