1-[(dimethyl-1,2-oxazol-4-yl)sulfonyl]-N-[3-(dimethylamino)propyl]-N-methylpiperidin-3-amine

• ChemBase编号: 492705
• 分子式: C16H30N4O3S
• 平均质量: 358.4994
• 单一同位素质量: 358.20386184
• SMILES: S(=O)(=O)(c1c(onc1C)C)N1CC(N(CCCN(C)C)C)CCC1
• Canonical SMILES: CN(CCCN(C1CCCN(C1)S(=O)(=O)c1c(C)noc1C)C)C
• InChI: InChI=1S/C16H30N4O3S/c1-13-16(14(2)23-17-13)24(21,22)20-11-6-8-15(12-20)19(5)10-7-9-18(3)4/h15H,6-12H2,1-5H3
• InChIKey: ULPYQGQTWBLSDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(dimethyl-1,2-oxazol-4-yl)sulfonyl]-N-[3-(dimethylamino)propyl]-N-methylpiperidin-3-amine
• IUPAC传统名: 1-(dimethyl-1,2-oxazol-4-ylsulfonyl)-N-[3-(dimethylamino)propyl]-N-methylpiperidin-3-amine
• 别名: N-{1-[(3,5-dimethyl-4-isoxazolyl)sulfonyl]-3-piperidinyl}-N,N',N'-trimethyl-1,3-propanediamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -4.3450594
• LogD (pH = 7.4): -2.0953898
• Log P: 0.28491893
• 摩尔折射率: 97.3073 cm^3
• 极化性: 37.735455 Å^3
• 极化表面积: 69.89 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: 7
• 质子供体: 0
• Log P: 1.84
• LOG S: 0.78
• 极化表面积: 69.89 Å^2
• 可自由旋转的化学键: 5