1-(1-{3-[4-(difluoromethoxy)phenyl]phenyl}ethyl)pyrrolidine

• ChemBase编号: 570897
• 分子式: C19H21F2NO
• 平均质量: 317.3729464
• 单一同位素质量: 317.15912074
• SMILES: N1(C(c2cc(c3ccc(OC(F)F)cc3)ccc2)C)CCCC1
• Canonical SMILES: FC(Oc1ccc(cc1)c1cccc(c1)C(N1CCCC1)C)F
• InChI: InChI=1S/C19H21F2NO/c1-14(22-11-2-3-12-22)16-5-4-6-17(13-16)15-7-9-18(10-8-15)23-19(20)21/h4-10,13-14,19H,2-3,11-12H2,1H3
• InChIKey: XXECWCLBXKAWSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{3-[4-(difluoromethoxy)phenyl]phenyl}ethyl)pyrrolidine
• IUPAC传统名: 1-(1-{3-[4-(difluoromethoxy)phenyl]phenyl}ethyl)pyrrolidine
• 别名: 1-{1-[4'-(difluoromethoxy)biphenyl-3-yl]ethyl}pyrrolidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.7137996
• LogD (pH = 7.4): 2.7697027
• Log P: 5.1533275
• 摩尔折射率: 88.1688 cm^3
• 极化性: 34.99316 Å^3
• 极化表面积: 12.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.29
• LOG S: -4.17
• 极化表面积: 12.47 Å^2
• 可自由旋转的化学键: 5