4-(4-fluorophenyl)-1-[5-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]-1,2,3,6-tetrahydropyridine

• ChemBase编号: 679296
• 分子式: C21H23FN2O2
• 平均质量: 354.4179232
• 单一同位素质量: 354.17435621
• SMILES: c1(C(=O)N2CC=C(c3ccc(cc3)F)CC2)oc(cc1)CN1CCCC1
• Canonical SMILES: Fc1ccc(cc1)C1=CCN(CC1)C(=O)c1ccc(o1)CN1CCCC1
• InChI: InChI=1S/C21H23FN2O2/c22-18-5-3-16(4-6-18)17-9-13-24(14-10-17)21(25)20-8-7-19(26-20)15-23-11-1-2-12-23/h3-9H,1-2,10-15H2
• InChIKey: YXRITONFBIMCAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-fluorophenyl)-1-[5-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]-1,2,3,6-tetrahydropyridine
• IUPAC传统名: 4-(4-fluorophenyl)-1-[5-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]-3,6-dihydro-2H-pyridine
• 别名: 4-(4-fluorophenyl)-1-[5-(pyrrolidin-1-ylmethyl)-2-furoyl]-1,2,3,6-tetrahydropyridine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.532513
• LogD (pH = 7.4): 2.2823334
• Log P: 2.9016328
• 摩尔折射率: 100.9799 cm^3
• 极化性: 37.595985 Å^3
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.8
• LOG S: -4.17
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 4