N-[(dimethyl-1,3-thiazol-2-yl)methyl]-1-[3-(1,3-oxazol-5-yl)phenyl]piperidin-4-amine

• ChemBase编号: 410960
• 分子式: C20H24N4OS
• 平均质量: 368.49576
• 单一同位素质量: 368.16708241
• SMILES: n1c(c(sc1CNC1CCN(c2cc(c3ocnc3)ccc2)CC1)C)C
• Canonical SMILES: Cc1sc(nc1C)CNC1CCN(CC1)c1cccc(c1)c1ocnc1
• InChI: InChI=1S/C20H24N4OS/c1-14-15(2)26-20(23-14)12-22-17-6-8-24(9-7-17)18-5-3-4-16(10-18)19-11-21-13-25-19/h3-5,10-11,13,17,22H,6-9,12H2,1-2H3
• InChIKey: XHJYUJTXQJJZIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(dimethyl-1,3-thiazol-2-yl)methyl]-1-[3-(1,3-oxazol-5-yl)phenyl]piperidin-4-amine
• IUPAC传统名: N-[(dimethyl-1,3-thiazol-2-yl)methyl]-1-[3-(1,3-oxazol-5-yl)phenyl]piperidin-4-amine
• 别名: N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1-[3-(1,3-oxazol-5-yl)phenyl]-4-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.1483638
• LogD (pH = 7.4): 1.5850569
• Log P: 2.467829
• 摩尔折射率: 105.1619 cm^3
• 极化性: 41.134083 Å^3
• 极化表面积: 54.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.87
• LOG S: -3.33
• 极化表面积: 54.19 Å^2
• 可自由旋转的化学键: 5