[(5-{[4-(3-fluorophenoxy)piperidin-1-yl]methyl}thiophen-3-yl)methyl]dimethylamine

• ChemBase编号: 495932
• 分子式: C19H25FN2OS
• 平均质量: 348.4780032
• 单一同位素质量: 348.16716265
• SMILES: c1(cc(sc1)CN1CCC(Oc2cc(F)ccc2)CC1)CN(C)C
• Canonical SMILES: CN(Cc1csc(c1)CN1CCC(CC1)Oc1cccc(c1)F)C
• InChI: InChI=1S/C19H25FN2OS/c1-21(2)12-15-10-19(24-14-15)13-22-8-6-17(7-9-22)23-18-5-3-4-16(20)11-18/h3-5,10-11,14,17H,6-9,12-13H2,1-2H3
• InChIKey: QEICIBBGRRIRDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-{[4-(3-fluorophenoxy)piperidin-1-yl]methyl}thiophen-3-yl)methyl]dimethylamine
• IUPAC传统名: [(5-{[4-(3-fluorophenoxy)piperidin-1-yl]methyl}thiophen-3-yl)methyl]dimethylamine
• 别名: 1-(5-{[4-(3-fluorophenoxy)piperidin-1-yl]methyl}-3-thienyl)-N,N-dimethylmethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.6991297
• LogD (pH = 7.4): 1.802738
• Log P: 3.563834
• 摩尔折射率: 98.2339 cm^3
• 极化性: 37.793907 Å^3
• 极化表面积: 15.71 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: 3.48
• LOG S: -3.71
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 6