1-[2,2-bis(prop-2-en-1-yl)piperidin-1-yl]-2-(3-hydroxyadamantan-1-yl)ethan-1-one

• ChemBase编号: 525437
• 分子式: C23H35NO2
• 平均质量: 357.5295
• 单一同位素质量: 357.26677937
• SMILES: N1(C(=O)CC23CC4(CC(C3)CC(C2)C4)O)C(CC=C)(CC=C)CCCC1
• Canonical SMILES: C=CCC1(CC=C)CCCCN1C(=O)CC12CC3CC(C1)CC(C2)(C3)O
• InChI: InChI=1S/C23H35NO2/c1-3-7-22(8-4-2)9-5-6-10-24(22)20(25)16-21-12-18-11-19(13-21)15-23(26,14-18)17-21/h3-4,18-19,26H,1-2,5-17H2
• InChIKey: WETSBWGZDOCCPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2,2-bis(prop-2-en-1-yl)piperidin-1-yl]-2-(3-hydroxyadamantan-1-yl)ethan-1-one
• IUPAC传统名: 1-[2,2-bis(prop-2-en-1-yl)piperidin-1-yl]-2-(3-hydroxyadamantan-1-yl)ethanone
• 别名: 3-[2-(2,2-diallylpiperidin-1-yl)-2-oxoethyl]adamantan-1-ol

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.511318
• LogD (pH = 7.4): 3.5113366
• Log P: 3.5113368
• 摩尔折射率: 105.7724 cm^3
• 极化性: 41.525135 Å^3
• 极化表面积: 40.54 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: 2
• 质子供体: 1
• Log P: 3.36
• LOG S: -4.67
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 6