3-[1-(3,6-dimethyl-1-benzofuran-2-carbonyl)piperidin-4-yl]-N-[(4-fluorophenyl)methyl]propanamide

• ChemBase编号: 496810
• 分子式: C26H29FN2O3
• 平均质量: 436.5184632
• 单一同位素质量: 436.21622102
• SMILES: c1(oc2c(c1C)ccc(c2)C)C(=O)N1CCC(CC1)CCC(=O)NCc1ccc(F)cc1
• Canonical SMILES: O=C(NCc1ccc(cc1)F)CCC1CCN(CC1)C(=O)c1oc2c(c1C)ccc(c2)C
• InChI: InChI=1S/C26H29FN2O3/c1-17-3-9-22-18(2)25(32-23(22)15-17)26(31)29-13-11-19(12-14-29)6-10-24(30)28-16-20-4-7-21(27)8-5-20/h3-5,7-9,15,19H,6,10-14,16H2,1-2H3,(H,28,30)
• InChIKey: VFIULNARUKFQMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(3,6-dimethyl-1-benzofuran-2-carbonyl)piperidin-4-yl]-N-[(4-fluorophenyl)methyl]propanamide
• IUPAC传统名: 3-[1-(3,6-dimethyl-1-benzofuran-2-carbonyl)piperidin-4-yl]-N-[(4-fluorophenyl)methyl]propanamide
• 别名: 3-{1-[(3,6-dimethyl-1-benzofuran-2-yl)carbonyl]-4-piperidinyl}-N-(4-fluorobenzyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.519604
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.367395
• LogD (pH = 7.4): 4.367395
• Log P: 4.367395
• 摩尔折射率: 122.8367 cm^3
• 极化性: 47.367794 Å^3
• 极化表面积: 62.55 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: 3
• 质子供体: 1
• Log P: 4.28
• LOG S: -7.13
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 6