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

• ChemBase编号: 495805
• 分子式: C20H31NO3
• 平均质量: 333.46504
• 单一同位素质量: 333.23039386
• SMILES: [C@]1([C@@H](CN(CC1)CCOCc1ccccc1)C)(C1CCOCC1)O
• Canonical SMILES: C[C@@H]1CN(CCOCc2ccccc2)CC[C@@]1(O)C1CCOCC1
• InChI: InChI=1S/C20H31NO3/c1-17-15-21(11-14-24-16-18-5-3-2-4-6-18)10-9-20(17,22)19-7-12-23-13-8-19/h2-6,17,19,22H,7-16H2,1H3/t17-,20+/m1/s1
• InChIKey: XKQPHNXGPADPPR-XLIONFOSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.2730875
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.120292
• LogD (pH = 7.4): 0.52849317
• Log P: 2.0106058
• 摩尔折射率: 96.968 cm^3
• 极化性: 38.17946 Å^3
• 极化表面积: 41.93 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: 4
• 质子供体: 1
• Log P: 1.93
• LOG S: -2.27
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 6