1-{4-[3-(hydroxymethyl)-3-(prop-2-en-1-yl)piperidin-1-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 537200
• 分子式: C16H28N2O2
• 平均质量: 280.40572
• 单一同位素质量: 280.21507815
• SMILES: N1(C2CCN(C(=O)C)CC2)CC(CC=C)(CO)CCC1
• Canonical SMILES: C=CCC1(CO)CCCN(C1)C1CCN(CC1)C(=O)C
• InChI: InChI=1S/C16H28N2O2/c1-3-7-16(13-19)8-4-9-18(12-16)15-5-10-17(11-6-15)14(2)20/h3,15,19H,1,4-13H2,2H3
• InChIKey: BBWIXXBQHZWPGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[3-(hydroxymethyl)-3-(prop-2-en-1-yl)piperidin-1-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 1-{4-[3-(hydroxymethyl)-3-(prop-2-en-1-yl)piperidin-1-yl]piperidin-1-yl}ethanone
• 别名: (1'-acetyl-3-allyl-1,4'-bipiperidin-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.061499
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.055752
• LogD (pH = 7.4): -1.8102973
• Log P: 0.34158793
• 摩尔折射率: 81.7429 cm^3
• 极化性: 31.852737 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.34
• LOG S: -2.39
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4