N-methyl-3-(1-methylpiperidin-2-yl)-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}propanamide

• ChemBase编号: 454104
• 分子式: C17H29N3OS
• 平均质量: 323.49666
• 单一同位素质量: 323.20313356
• SMILES: n1c(scc1CN(C(=O)CCC1N(C)CCCC1)C)C(C)C
• Canonical SMILES: CN1CCCCC1CCC(=O)N(Cc1csc(n1)C(C)C)C
• InChI: InChI=1S/C17H29N3OS/c1-13(2)17-18-14(12-22-17)11-20(4)16(21)9-8-15-7-5-6-10-19(15)3/h12-13,15H,5-11H2,1-4H3
• InChIKey: IMXUSMFFEGMDMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-(1-methylpiperidin-2-yl)-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}propanamide
• IUPAC传统名: N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N-methyl-3-(1-methylpiperidin-2-yl)propanamide
• 别名: N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N-methyl-3-(1-methylpiperidin-2-yl)propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.7804883
• LogD (pH = 7.4): 0.5845828
• Log P: 2.575694
• 摩尔折射率: 91.8958 cm^3
• 极化性: 35.806118 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 2.58
• LOG S: -3.76
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 6