N-methyl-3-(1-methylpiperidin-2-yl)-N-(1,2-oxazol-3-ylmethyl)propanamide

• ChemBase编号: 549507
• 分子式: C14H23N3O2
• 平均质量: 265.35132
• 单一同位素质量: 265.17902699
• SMILES: n1c(cco1)CN(C(=O)CCC1N(C)CCCC1)C
• Canonical SMILES: CN1CCCCC1CCC(=O)N(Cc1nocc1)C
• InChI: InChI=1S/C14H23N3O2/c1-16-9-4-3-5-13(16)6-7-14(18)17(2)11-12-8-10-19-15-12/h8,10,13H,3-7,9,11H2,1-2H3
• InChIKey: YAZQKQIWRVKAMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-(1-methylpiperidin-2-yl)-N-(1,2-oxazol-3-ylmethyl)propanamide
• IUPAC传统名: N-methyl-3-(1-methylpiperidin-2-yl)-N-(1,2-oxazol-3-ylmethyl)propanamide
• 别名: N-(3-isoxazolylmethyl)-N-methyl-3-(1-methyl-2-piperidinyl)propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.4407282
• LogD (pH = 7.4): -1.0762439
• Log P: 0.91485983
• 摩尔折射率: 74.4873 cm^3
• 极化性: 28.580812 Å^3
• 极化表面积: 49.58 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: 0.25
• LOG S: -2.66
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 5