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

• ChemBase编号: 755180
• 分子式: C21H25N5OS
• 平均质量: 395.5211
• 单一同位素质量: 395.17798145
• SMILES: n1c(onc1CNC1CCN(c2ccc(c3nc(sc3)C)cc2)CC1)C1CC1
• Canonical SMILES: Cc1scc(n1)c1ccc(cc1)N1CCC(CC1)NCc1noc(n1)C1CC1
• InChI: InChI=1S/C21H25N5OS/c1-14-23-19(13-28-14)15-4-6-18(7-5-15)26-10-8-17(9-11-26)22-12-20-24-21(27-25-20)16-2-3-16/h4-7,13,16-17,22H,2-3,8-12H2,1H3
• InChIKey: QBWHFMFHRGSLDR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0133076
• LogD (pH = 7.4): 3.415528
• Log P: 3.577918
• 摩尔折射率: 111.6356 cm^3
• 极化性: 43.203655 Å^3
• 极化表面积: 67.08 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: 5
• 质子供体: 1
• Log P: 3.04
• LOG S: -3.67
• 极化表面积: 67.08 Å^2
• 可自由旋转的化学键: 6