2-[benzyl(methyl)amino]-1-[3-(hydroxymethyl)-3-(prop-2-en-1-yl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 532600
• 分子式: C19H28N2O2
• 平均质量: 316.43782
• 单一同位素质量: 316.21507815
• SMILES: N1(C(=O)CN(Cc2ccccc2)C)CC(CC=C)(CO)CCC1
• Canonical SMILES: C=CCC1(CO)CCCN(C1)C(=O)CN(Cc1ccccc1)C
• InChI: InChI=1S/C19H28N2O2/c1-3-10-19(16-22)11-7-12-21(15-19)18(23)14-20(2)13-17-8-5-4-6-9-17/h3-6,8-9,22H,1,7,10-16H2,2H3
• InChIKey: CGNFNSTVCHWRDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[benzyl(methyl)amino]-1-[3-(hydroxymethyl)-3-(prop-2-en-1-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-[benzyl(methyl)amino]-1-[3-(hydroxymethyl)-3-(prop-2-en-1-yl)piperidin-1-yl]ethanone
• 别名: [3-allyl-1-(N-benzyl-N-methylglycyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.06069
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.07982532
• LogD (pH = 7.4): 1.6519606
• Log P: 1.9307534
• 摩尔折射率: 94.3334 cm^3
• 极化性: 36.657482 Å^3
• 极化表面积: 43.78 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: 2.82
• LOG S: -3.92
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 7