1-[3-(hydroxymethyl)-3-(prop-2-en-1-yl)piperidin-1-yl]-2-[methyl(pyridin-4-ylmethyl)amino]ethan-1-one

• ChemBase编号: 315783
• 分子式: C18H27N3O2
• 平均质量: 317.42588
• 单一同位素质量: 317.21032712
• SMILES: N1(C(=O)CN(Cc2ccncc2)C)CC(CC=C)(CO)CCC1
• Canonical SMILES: C=CCC1(CO)CCCN(C1)C(=O)CN(Cc1ccncc1)C
• InChI: InChI=1S/C18H27N3O2/c1-3-7-18(15-22)8-4-11-21(14-18)17(23)13-20(2)12-16-5-9-19-10-6-16/h3,5-6,9-10,22H,1,4,7-8,11-15H2,2H3
• InChIKey: UMUUXVOVFTXFIX-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-[methyl(pyridin-4-ylmethyl)amino]ethan-1-one
• IUPAC传统名: 1-[3-(hydroxymethyl)-3-(prop-2-en-1-yl)piperidin-1-yl]-2-[methyl(pyridin-4-ylmethyl)amino]ethanone
• 别名: {3-allyl-1-[N-methyl-N-(4-pyridinylmethyl)glycyl]-3-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.06069
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.65841526
• LogD (pH = 7.4): 0.60411906
• Log P: 0.713081
• 摩尔折射率: 92.1765 cm^3
• 极化性: 35.749493 Å^3
• 极化表面积: 56.67 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: 4
• 质子供体: 1
• Log P: 1.32
• LOG S: -1.34
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 7