N-({1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl}methyl)-N,2,5-trimethylfuran-3-carboxamide

• ChemBase编号: 607264
• 分子式: C22H29FN2O2
• 平均质量: 372.4762632
• 单一同位素质量: 372.2213064
• SMILES: c1(C(=O)N(CC2CN(CCc3ccc(F)cc3)CCC2)C)c(oc(c1)C)C
• Canonical SMILES: Fc1ccc(cc1)CCN1CCCC(C1)CN(C(=O)c1cc(oc1C)C)C
• InChI: InChI=1S/C22H29FN2O2/c1-16-13-21(17(2)27-16)22(26)24(3)14-19-5-4-11-25(15-19)12-10-18-6-8-20(23)9-7-18/h6-9,13,19H,4-5,10-12,14-15H2,1-3H3
• InChIKey: FTWTVHXTNSSLRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl}methyl)-N,2,5-trimethylfuran-3-carboxamide
• IUPAC传统名: N-({1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl}methyl)-N,2,5-trimethylfuran-3-carboxamide
• 别名: N-({1-[2-(4-fluorophenyl)ethyl]-3-piperidinyl}methyl)-N,2,5-trimethyl-3-furamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.3135964
• LogD (pH = 7.4): 1.9239691
• Log P: 3.4954062
• 摩尔折射率: 107.4969 cm^3
• 极化性: 40.10596 Å^3
• 极化表面积: 36.69 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: 0
• Log P: 3.53
• LOG S: -4.47
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 6