4-[(2-methylpyridin-3-yl)oxy]-N,N-bis(prop-2-en-1-yl)piperidine-4-carboxamide

• ChemBase编号: 845284
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: C1(C(=O)N(CC=C)CC=C)(Oc2c(nccc2)C)CCNCC1
• Canonical SMILES: C=CCN(C(=O)C1(CCNCC1)Oc1cccnc1C)CC=C
• InChI: InChI=1S/C18H25N3O2/c1-4-13-21(14-5-2)17(22)18(8-11-19-12-9-18)23-16-7-6-10-20-15(16)3/h4-7,10,19H,1-2,8-9,11-14H2,3H3
• InChIKey: CPHWINVKOBAAMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-methylpyridin-3-yl)oxy]-N,N-bis(prop-2-en-1-yl)piperidine-4-carboxamide
• IUPAC传统名: 4-[(2-methylpyridin-3-yl)oxy]-N,N-bis(prop-2-en-1-yl)piperidine-4-carboxamide
• 别名: N,N-diallyl-4-[(2-methylpyridin-3-yl)oxy]piperidine-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.3525522
• LogD (pH = 7.4): -1.0012715
• Log P: 1.1820701
• 摩尔折射率: 91.1776 cm^3
• 极化性: 35.494667 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.81
• LOG S: -3.05
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 7