1-{[bis(prop-2-en-1-yl)carbamoyl]methyl}piperidine-3-carboxamide

• ChemBase编号: 771094
• 分子式: C14H23N3O2
• 平均质量: 265.35132
• 单一同位素质量: 265.17902699
• SMILES: C(=O)(CN1CC(C(=O)N)CCC1)N(CC=C)CC=C
• Canonical SMILES: C=CCN(C(=O)CN1CCCC(C1)C(=O)N)CC=C
• InChI: InChI=1S/C14H23N3O2/c1-3-7-17(8-4-2)13(18)11-16-9-5-6-12(10-16)14(15)19/h3-4,12H,1-2,5-11H2,(H2,15,19)
• InChIKey: GVXUXPIGDNDNRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[bis(prop-2-en-1-yl)carbamoyl]methyl}piperidine-3-carboxamide
• IUPAC传统名: 1-{[bis(prop-2-en-1-yl)carbamoyl]methyl}piperidine-3-carboxamide
• 别名: 1-[2-(diallylamino)-2-oxoethyl]piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 16.32177
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.2828329
• LogD (pH = 7.4): -0.5176923
• Log P: 0.19313744
• 摩尔折射率: 76.0638 cm^3
• 极化性: 29.248266 Å^3
• 极化表面积: 66.64 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: 3
• 质子供体: 1
• Log P: 1.08
• LOG S: -2.06
• 极化表面积: 66.64 Å^2
• 可自由旋转的化学键: 7