(3R,4R)-1-[2-(3-methoxyphenoxy)ethyl]-3-methyl-4-(oxan-4-yl)piperidin-4-ol

• ChemBase编号: 850444
• 分子式: C20H31NO4
• 平均质量: 349.46444
• 单一同位素质量: 349.22530848
• SMILES: [C@]1([C@@H](CN(CC1)CCOc1cc(OC)ccc1)C)(C1CCOCC1)O
• Canonical SMILES: COc1cccc(c1)OCCN1CC[C@@]([C@@H](C1)C)(O)C1CCOCC1
• InChI: InChI=1S/C20H31NO4/c1-16-15-21(9-8-20(16,22)17-6-11-24-12-7-17)10-13-25-19-5-3-4-18(14-19)23-2/h3-5,14,16-17,22H,6-13,15H2,1-2H3/t16-,20+/m1/s1
• InChIKey: JESRXOVROVQECY-UZLBHIALSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-[2-(3-methoxyphenoxy)ethyl]-3-methyl-4-(oxan-4-yl)piperidin-4-ol
• IUPAC传统名: (3R,4R)-1-[2-(3-methoxyphenoxy)ethyl]-3-methyl-4-(oxan-4-yl)piperidin-4-ol
• 别名: (3R*,4R*)-1-[2-(3-methoxyphenoxy)ethyl]-3-methyl-4-(tetrahydro-2H-pyran-4-yl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.273086
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2051517
• LogD (pH = 7.4): 0.50049585
• Log P: 1.8194865
• 摩尔折射率: 98.3273 cm^3
• 极化性: 38.84373 Å^3
• 极化表面积: 51.16 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: 5
• 质子供体: 1
• Log P: 2.03
• LOG S: -2.47
• 极化表面积: 51.16 Å^2
• 可自由旋转的化学键: 6