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

• ChemBase编号: 863304
• 分子式: C19H28ClNO3
• 平均质量: 353.88352
• 单一同位素质量: 353.17577144
• SMILES: [C@]1([C@@H](CN(CC1)CCOc1ccc(Cl)cc1)C)(C1CCOCC1)O
• Canonical SMILES: Clc1ccc(cc1)OCCN1CC[C@@]([C@@H](C1)C)(O)C1CCOCC1
• InChI: InChI=1S/C19H28ClNO3/c1-15-14-21(10-13-24-18-4-2-17(20)3-5-18)9-8-19(15,22)16-6-11-23-12-7-16/h2-5,15-16,22H,6-14H2,1H3/t15-,19+/m1/s1
• InChIKey: SOUILVCWEPBHRB-BEFAXECRSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-[2-(4-chlorophenoxy)ethyl]-3-methyl-4-(oxan-4-yl)piperidin-4-ol
• IUPAC传统名: (3R,4R)-1-[2-(4-chlorophenoxy)ethyl]-3-methyl-4-(oxan-4-yl)piperidin-4-ol
• 别名: (3R*,4R*)-1-[2-(4-chlorophenoxy)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: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.4438103
• LogD (pH = 7.4): 1.2616796
• Log P: 2.5812025
• 摩尔折射率: 96.6689 cm^3
• 极化性: 38.188046 Å^3
• 极化表面积: 41.93 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: 2.92
• LOG S: -3.27
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 5