N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-2-[(prop-2-en-1-yl)amino]benzamide

• ChemBase编号: 553126
• 分子式: C18H27N3O2
• 平均质量: 317.42588
• 单一同位素质量: 317.21032712
• SMILES: c1(C(=O)NCCN2C(CO)CCCC2)c(NCC=C)cccc1
• Canonical SMILES: C=CCNc1ccccc1C(=O)NCCN1CCCCC1CO
• InChI: InChI=1S/C18H27N3O2/c1-2-10-19-17-9-4-3-8-16(17)18(23)20-11-13-21-12-6-5-7-15(21)14-22/h2-4,8-9,15,19,22H,1,5-7,10-14H2,(H,20,23)
• InChIKey: JQNGKJFIAJHVBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-2-[(prop-2-en-1-yl)amino]benzamide
• IUPAC传统名: N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-2-(prop-2-en-1-ylamino)benzamide
• 别名: 2-(allylamino)-N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}benzamide

理论计算性质

JChem

• Acid pKa: 14.910328
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.39511773
• LogD (pH = 7.4): 1.3757263
• Log P: 2.140266
• 摩尔折射率: 95.5132 cm^3
• 极化性: 35.732723 Å^3
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.81
• LOG S: -3.92
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 8