2-(cyclohex-1-en-1-yl)-1-[3-(hydroxymethyl)-3-[(3-methoxyphenyl)methyl]piperidin-1-yl]ethan-1-one

• ChemBase编号: 332050
• 分子式: C22H31NO3
• 平均质量: 357.48644
• 单一同位素质量: 357.23039386
• SMILES: N1(C(=O)CC2=CCCCC2)CC(Cc2cc(OC)ccc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)CC1=CCCCC1)Cc1cccc(c1)OC
• InChI: InChI=1S/C22H31NO3/c1-26-20-10-5-9-19(13-20)15-22(17-24)11-6-12-23(16-22)21(25)14-18-7-3-2-4-8-18/h5,7,9-10,13,24H,2-4,6,8,11-12,14-17H2,1H3
• InChIKey: XTGQHQRMDJUUQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclohex-1-en-1-yl)-1-[3-(hydroxymethyl)-3-[(3-methoxyphenyl)methyl]piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(cyclohex-1-en-1-yl)-1-[3-(hydroxymethyl)-3-[(3-methoxyphenyl)methyl]piperidin-1-yl]ethanone
• 别名: [1-(1-cyclohexen-1-ylacetyl)-3-(3-methoxybenzyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.05963
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0468562
• LogD (pH = 7.4): 3.046858
• Log P: 3.046858
• 摩尔折射率: 104.8322 cm^3
• 极化性: 40.597317 Å^3
• 极化表面积: 49.77 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: 3
• 质子供体: 1
• Log P: 2.73
• LOG S: -4.09
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 5