{4-[(3-methoxyphenyl)methyl]-1-(2-methyloxane-2-carbonyl)piperidin-4-yl}methanol

• ChemBase编号: 405050
• 分子式: C21H31NO4
• 平均质量: 361.47514
• 单一同位素质量: 361.22530848
• SMILES: C(=O)(N1CCC(Cc2cc(OC)ccc2)(CC1)CO)C1(OCCCC1)C
• Canonical SMILES: OCC1(CCN(CC1)C(=O)C1(C)CCCCO1)Cc1cccc(c1)OC
• InChI: InChI=1S/C21H31NO4/c1-20(8-3-4-13-26-20)19(24)22-11-9-21(16-23,10-12-22)15-17-6-5-7-18(14-17)25-2/h5-7,14,23H,3-4,8-13,15-16H2,1-2H3
• InChIKey: AOLRLXHMYBGYPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[(3-methoxyphenyl)methyl]-1-(2-methyloxane-2-carbonyl)piperidin-4-yl}methanol
• IUPAC传统名: {4-[(3-methoxyphenyl)methyl]-1-(2-methyloxane-2-carbonyl)piperidin-4-yl}methanol
• 别名: {4-(3-methoxybenzyl)-1-[(2-methyltetrahydro-2H-pyran-2-yl)carbonyl]piperidin-4-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.094913
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3153932
• LogD (pH = 7.4): 2.3153932
• Log P: 2.3153932
• 摩尔折射率: 101.4129 cm^3
• 极化性: 39.616856 Å^3
• 极化表面积: 59.0 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: 4
• 质子供体: 1
• Log P: 2.39
• LOG S: -3.88
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 5