3-(4-methylphenoxymethyl)-1-(oxan-4-ylmethyl)piperidine

• ChemBase编号: 374541
• 分子式: C19H29NO2
• 平均质量: 303.43906
• 单一同位素质量: 303.21982917
• SMILES: N1(CC(COc2ccc(cc2)C)CCC1)CC1CCOCC1
• Canonical SMILES: Cc1ccc(cc1)OCC1CCCN(C1)CC1CCOCC1
• InChI: InChI=1S/C19H29NO2/c1-16-4-6-19(7-5-16)22-15-18-3-2-10-20(14-18)13-17-8-11-21-12-9-17/h4-7,17-18H,2-3,8-15H2,1H3
• InChIKey: AZSMSLINVZCKRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methylphenoxymethyl)-1-(oxan-4-ylmethyl)piperidine
• IUPAC传统名: 3-(4-methylphenoxymethyl)-1-(oxan-4-ylmethyl)piperidine
• 别名: 3-[(4-methylphenoxy)methyl]-1-(tetrahydro-2H-pyran-4-ylmethyl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.18351948
• LogD (pH = 7.4): 0.6959802
• Log P: 3.2797463
• 摩尔折射率: 91.0262 cm^3
• 极化性: 35.640297 Å^3
• 极化表面积: 21.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.32
• LOG S: -3.24
• 极化表面积: 21.7 Å^2
• 可自由旋转的化学键: 5