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

• ChemBase编号: 614362
• 分子式: C20H25N5OS
• 平均质量: 383.5104
• 单一同位素质量: 383.17798145
• SMILES: c1(nonc1C)CN(C1CCN(c2cc(c3nc(sc3)C)ccc2)CC1)C
• Canonical SMILES: Cc1scc(n1)c1cccc(c1)N1CCC(CC1)N(Cc1nonc1C)C
• InChI: InChI=1S/C20H25N5OS/c1-14-19(23-26-22-14)12-24(3)17-7-9-25(10-8-17)18-6-4-5-16(11-18)20-13-27-15(2)21-20/h4-6,11,13,17H,7-10,12H2,1-3H3
• InChIKey: QQPPAWFREYHKBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]piperidin-4-amine
• IUPAC传统名: N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]piperidin-4-amine
• 别名: N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1-[3-(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: 0
• LogD (pH = 5.5): 0.5233436
• LogD (pH = 7.4): 2.1353898
• Log P: 2.4491894
• 摩尔折射率: 109.4035 cm^3
• 极化性: 42.10008 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: 3.68
• LOG S: -4.13
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 5