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

• ChemBase编号: 588132
• 分子式: C19H23N5OS
• 平均质量: 369.48382
• 单一同位素质量: 369.16233138
• SMILES: c1(nnc(o1)C)CN(C1CCN(c2cc(c3ncsc3)ccc2)CC1)C
• Canonical SMILES: CN(C1CCN(CC1)c1cccc(c1)c1cscn1)Cc1nnc(o1)C
• InChI: InChI=1S/C19H23N5OS/c1-14-21-22-19(25-14)11-23(2)16-6-8-24(9-7-16)17-5-3-4-15(10-17)18-12-26-13-20-18/h3-5,10,12-13,16H,6-9,11H2,1-2H3
• InChIKey: TVCUXAJKEKUKED-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.16192004
• LogD (pH = 7.4): 1.419865
• Log P: 1.7021083
• 摩尔折射率: 105.2162 cm^3
• 极化性: 40.337097 Å^3
• 极化表面积: 58.29 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: 5
• 质子供体: 0
• Log P: 1.51
• LOG S: -2.18
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 5