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

• ChemBase编号: 521268
• 分子式: C20H24N4OS
• 平均质量: 368.49576
• 单一同位素质量: 368.16708241
• SMILES: c1(onc(c1)C)CN(C1CCN(c2cc(c3ncsc3)ccc2)CC1)C
• Canonical SMILES: CN(C1CCN(CC1)c1cccc(c1)c1cscn1)Cc1onc(c1)C
• InChI: InChI=1S/C20H24N4OS/c1-15-10-19(25-22-15)12-23(2)17-6-8-24(9-7-17)18-5-3-4-16(11-18)20-13-26-14-21-20/h3-5,10-11,13-14,17H,6-9,12H2,1-2H3
• InChIKey: LUWAWMUBIVMWIN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.17289224
• LogD (pH = 7.4): 1.9473288
• Log P: 2.940354
• 摩尔折射率: 106.4339 cm^3
• 极化性: 41.211872 Å^3
• 极化表面积: 45.4 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: 0
• Log P: 3.19
• LOG S: -3.6
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 7