3-(3-fluoro-4-methoxybenzoyl)-1-[1-(furan-2-ylmethyl)piperidin-4-yl]piperidine

• ChemBase编号: 448216
• 分子式: C23H29FN2O3
• 平均质量: 400.4863632
• 单一同位素质量: 400.21622102
• SMILES: N1(CC(C(=O)c2cc(c(cc2)OC)F)CCC1)C1CCN(Cc2occc2)CC1
• Canonical SMILES: COc1ccc(cc1F)C(=O)C1CCCN(C1)C1CCN(CC1)Cc1ccco1
• InChI: InChI=1S/C23H29FN2O3/c1-28-22-7-6-17(14-21(22)24)23(27)18-4-2-10-26(15-18)19-8-11-25(12-9-19)16-20-5-3-13-29-20/h3,5-7,13-14,18-19H,2,4,8-12,15-16H2,1H3
• InChIKey: BQURPLKOQPMSBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-fluoro-4-methoxybenzoyl)-1-[1-(furan-2-ylmethyl)piperidin-4-yl]piperidine
• IUPAC传统名: 3-(3-fluoro-4-methoxybenzoyl)-1-[1-(furan-2-ylmethyl)piperidin-4-yl]piperidine
• 别名: (3-fluoro-4-methoxyphenyl)[1'-(2-furylmethyl)-1,4'-bipiperidin-3-yl]methanone

理论计算性质

JChem

• Acid pKa: 16.455278
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.7297303
• LogD (pH = 7.4): 1.446385
• Log P: 2.969983
• 摩尔折射率: 111.1673 cm^3
• 极化性: 42.709366 Å^3
• 极化表面积: 45.92 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: 3.4
• LOG S: -2.41
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 5