N-ethyl-N-[(3S,4R)-4-hydroxyoxolan-3-yl]-2-(4-phenylpiperidin-1-yl)acetamide

• ChemBase编号: 647176
• 分子式: C19H28N2O3
• 平均质量: 332.43722
• 单一同位素质量: 332.20999277
• SMILES: C(=O)(N([C@@H]1[C@@H](O)COC1)CC)CN1CCC(CC1)c1ccccc1
• Canonical SMILES: CCN([C@H]1COC[C@@H]1O)C(=O)CN1CCC(CC1)c1ccccc1
• InChI: InChI=1S/C19H28N2O3/c1-2-21(17-13-24-14-18(17)22)19(23)12-20-10-8-16(9-11-20)15-6-4-3-5-7-15/h3-7,16-18,22H,2,8-14H2,1H3/t17-,18-/m0/s1
• InChIKey: LORYFMMLTRDTPB-ROUUACIJSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[(3S,4R)-4-hydroxyoxolan-3-yl]-2-(4-phenylpiperidin-1-yl)acetamide
• IUPAC传统名: N-ethyl-N-[(3S,4R)-4-hydroxyoxolan-3-yl]-2-(4-phenylpiperidin-1-yl)acetamide
• 别名: N-ethyl-N-[(3S*,4R*)-4-hydroxytetrahydro-3-furanyl]-2-(4-phenyl-1-piperidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.72638
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0262278
• LogD (pH = 7.4): 0.67682445
• Log P: 1.1474911
• 摩尔折射率: 93.9297 cm^3
• 极化性: 36.78054 Å^3
• 极化表面积: 53.01 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: 1.21
• LOG S: -2.66
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5