1-({4-[3-(diethylamino)-2-hydroxypropoxy]-3-methoxyphenyl}methyl)piperidine-4-carbonitrile

• ChemBase编号: 530573
• 分子式: C21H33N3O3
• 平均质量: 375.50502
• 单一同位素质量: 375.25219193
• SMILES: N#CC1CCN(Cc2cc(c(OCC(CN(CC)CC)O)cc2)OC)CC1
• Canonical SMILES: CCN(CC(COc1ccc(cc1OC)CN1CCC(CC1)C#N)O)CC
• InChI: InChI=1S/C21H33N3O3/c1-4-23(5-2)15-19(25)16-27-20-7-6-18(12-21(20)26-3)14-24-10-8-17(13-22)9-11-24/h6-7,12,17,19,25H,4-5,8-11,14-16H2,1-3H3
• InChIKey: RHSRELKOONWDDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({4-[3-(diethylamino)-2-hydroxypropoxy]-3-methoxyphenyl}methyl)piperidine-4-carbonitrile
• IUPAC传统名: 1-({4-[3-(diethylamino)-2-hydroxypropoxy]-3-methoxyphenyl}methyl)piperidine-4-carbonitrile
• 别名: 1-{4-[3-(diethylamino)-2-hydroxypropoxy]-3-methoxybenzyl}piperidine-4-carbonitrile

理论计算性质

JChem

• Acid pKa: 14.079081
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.3628013
• LogD (pH = 7.4): -0.31637505
• Log P: 1.832285
• 摩尔折射率: 108.3671 cm^3
• 极化性: 42.086674 Å^3
• 极化表面积: 68.96 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.7
• LOG S: -2.65
• 极化表面积: 68.96 Å^2
• 可自由旋转的化学键: 10