1-[(dimethyl-1,2-oxazol-4-yl)sulfonyl]-N-methyl-N-[2-(pyridin-2-yl)ethyl]piperidin-3-amine

• ChemBase编号: 771584
• 分子式: C18H26N4O3S
• 平均质量: 378.48904
• 单一同位素质量: 378.17256171
• SMILES: S(=O)(=O)(c1c(onc1C)C)N1CC(N(CCc2ncccc2)C)CCC1
• Canonical SMILES: CN(C1CCCN(C1)S(=O)(=O)c1c(C)noc1C)CCc1ccccn1
• InChI: InChI=1S/C18H26N4O3S/c1-14-18(15(2)25-20-14)26(23,24)22-11-6-8-17(13-22)21(3)12-9-16-7-4-5-10-19-16/h4-5,7,10,17H,6,8-9,11-13H2,1-3H3
• InChIKey: ROVUUXANQSZIIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(dimethyl-1,2-oxazol-4-yl)sulfonyl]-N-methyl-N-[2-(pyridin-2-yl)ethyl]piperidin-3-amine
• IUPAC传统名: 1-(dimethyl-1,2-oxazol-4-ylsulfonyl)-N-methyl-N-[2-(pyridin-2-yl)ethyl]piperidin-3-amine
• 别名: 1-[(3,5-dimethyl-4-isoxazolyl)sulfonyl]-N-methyl-N-[2-(2-pyridinyl)ethyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.2234313
• LogD (pH = 7.4): 0.5075224
• Log P: 1.0316
• 摩尔折射率: 101.0557 cm^3
• 极化性: 39.30415 Å^3
• 极化表面积: 79.54 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: 7
• 质子供体: 0
• Log P: 1.64
• LOG S: -1.3
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 5