N-{3-[2-(hydroxymethyl)piperidin-1-yl]propyl}-2-[(prop-2-en-1-yl)amino]benzamide

• ChemBase编号: 785142
• 分子式: C19H29N3O2
• 平均质量: 331.45246
• 单一同位素质量: 331.22597718
• SMILES: c1(C(=O)NCCCN2C(CO)CCCC2)c(NCC=C)cccc1
• Canonical SMILES: C=CCNc1ccccc1C(=O)NCCCN1CCCCC1CO
• InChI: InChI=1S/C19H29N3O2/c1-2-11-20-18-10-4-3-9-17(18)19(24)21-12-7-14-22-13-6-5-8-16(22)15-23/h2-4,9-10,16,20,23H,1,5-8,11-15H2,(H,21,24)
• InChIKey: FEIYQRSHEKFWRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[2-(hydroxymethyl)piperidin-1-yl]propyl}-2-[(prop-2-en-1-yl)amino]benzamide
• IUPAC传统名: N-{3-[2-(hydroxymethyl)piperidin-1-yl]propyl}-2-(prop-2-en-1-ylamino)benzamide
• 别名: 2-(allylamino)-N-{3-[2-(hydroxymethyl)piperidin-1-yl]propyl}benzamide

理论计算性质

JChem

• Acid pKa: 14.916646
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.0194083
• LogD (pH = 7.4): 0.55675405
• Log P: 2.2002256
• 摩尔折射率: 100.3786 cm^3
• 极化性: 37.575108 Å^3
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 3.01
• LOG S: -4.18
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 9