3-{methyl[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]amino}-1-(3-methylpiperidin-1-yl)propan-1-one

• ChemBase编号: 481314
• 分子式: C14H24N4OS
• 平均质量: 296.43156
• 单一同位素质量: 296.16708241
• SMILES: c1(c(nns1)C)CN(CCC(=O)N1CC(CCC1)C)C
• Canonical SMILES: CN(Cc1snnc1C)CCC(=O)N1CCCC(C1)C
• InChI: InChI=1S/C14H24N4OS/c1-11-5-4-7-18(9-11)14(19)6-8-17(3)10-13-12(2)15-16-20-13/h11H,4-10H2,1-3H3
• InChIKey: KDJMTPNKEUOJCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{methyl[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]amino}-1-(3-methylpiperidin-1-yl)propan-1-one
• IUPAC传统名: 3-{methyl[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]amino}-1-(3-methylpiperidin-1-yl)propan-1-one
• 别名: N-methyl-3-(3-methylpiperidin-1-yl)-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-3-oxopropan-1-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.5274068
• LogD (pH = 7.4): 1.0519967
• Log P: 1.3379343
• 摩尔折射率: 82.2875 cm^3
• 极化性: 31.297491 Å^3
• 极化表面积: 49.33 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: 1.36
• LOG S: -2.53
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5