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

• ChemBase编号: 794830
• 分子式: C19H24N6OS
• 平均质量: 384.49846
• 单一同位素质量: 384.17323042
• SMILES: c1(nnc(s1)C)c1cc(N2CCC(N(Cc3nonc3C)C)CC2)ccc1
• Canonical SMILES: Cc1nnc(s1)c1cccc(c1)N1CCC(CC1)N(Cc1nonc1C)C
• InChI: InChI=1S/C19H24N6OS/c1-13-18(23-26-22-13)12-24(3)16-7-9-25(10-8-16)17-6-4-5-15(11-17)19-21-20-14(2)27-19/h4-6,11,16H,7-10,12H2,1-3H3
• InChIKey: NKPNIPKPOSDQAM-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-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]piperidin-4-amine
• IUPAC传统名: N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]piperidin-4-amine
• 别名: N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-4-piperidinamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.364987
• LogD (pH = 7.4): 1.2435229
• Log P: 1.5571374
• 摩尔折射率: 119.8637 cm^3
• 极化性: 40.585094 Å^3
• 极化表面积: 71.18 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: 6
• 质子供体: 0
• Log P: 2.49
• LOG S: -3.12
• 极化表面积: 71.18 Å^2
• 可自由旋转的化学键: 5