3-(4-methyl-1,3-thiazol-5-yl)-N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]propanamide

• ChemBase编号: 821930
• 分子式: C18H30N4OS
• 平均质量: 350.522
• 单一同位素质量: 350.2140326
• SMILES: N1(C2CCN(CC2)C)CC(NC(=O)CCc2c(ncs2)C)CCC1
• Canonical SMILES: CN1CCC(CC1)N1CCCC(C1)NC(=O)CCc1scnc1C
• InChI: InChI=1S/C18H30N4OS/c1-14-17(24-13-19-14)5-6-18(23)20-15-4-3-9-22(12-15)16-7-10-21(2)11-8-16/h13,15-16H,3-12H2,1-2H3,(H,20,23)
• InChIKey: FHQRUOCLQJSMFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methyl-1,3-thiazol-5-yl)-N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]propanamide
• IUPAC传统名: 3-(4-methyl-1,3-thiazol-5-yl)-N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]propanamide
• 别名: N-(1'-methyl-1,4'-bipiperidin-3-yl)-3-(4-methyl-1,3-thiazol-5-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.588566
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.9081779
• LogD (pH = 7.4): -1.2535291
• Log P: 0.9059138
• 摩尔折射率: 99.1049 cm^3
• 极化性: 38.447742 Å^3
• 极化表面积: 48.47 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: 1
• Log P: 0.97
• LOG S: -2.09
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 5