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

• ChemBase编号: 773428
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: N1(C(=O)CN2CCN(c3ncccn3)CC2)CC(CC=C)(CO)CCC1
• Canonical SMILES: C=CCC1(CO)CCCN(C1)C(=O)CN1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C19H29N5O2/c1-2-5-19(16-25)6-3-9-24(15-19)17(26)14-22-10-12-23(13-11-22)18-20-7-4-8-21-18/h2,4,7-8,25H,1,3,5-6,9-16H2
• InChIKey: RPXGYBTVRMXTBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(hydroxymethyl)-3-(prop-2-en-1-yl)piperidin-1-yl]-2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 1-[3-(hydroxymethyl)-3-(prop-2-en-1-yl)piperidin-1-yl]-2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethanone
• 别名: (3-allyl-1-{[4-(2-pyrimidinyl)-1-piperazinyl]acetyl}-3-piperidinyl)methanol

理论计算性质

JChem

• Acid pKa: 15.06069
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.053161293
• LogD (pH = 7.4): 0.6814109
• Log P: 0.6997957
• 摩尔折射率: 102.8797 cm^3
• 极化性: 38.965008 Å^3
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.97
• LOG S: -3.5
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 6