N-[(4-fluorophenyl)methyl]-3-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]propanamide

• ChemBase编号: 694345
• 分子式: C19H29FN2O3
• 平均质量: 352.4435632
• 单一同位素质量: 352.21622102
• SMILES: [C@]1([C@@H](CN(CCC(=O)NCc2ccc(F)cc2)CC1)C)(CCOC)O
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)CCC(=O)NCc1ccc(cc1)F
• InChI: InChI=1S/C19H29FN2O3/c1-15-14-22(11-8-19(15,24)9-12-25-2)10-7-18(23)21-13-16-3-5-17(20)6-4-16/h3-6,15,24H,7-14H2,1-2H3,(H,21,23)/t15-,19-/m1/s1
• InChIKey: WYJSRVQCHHGNPO-DNVCBOLYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-fluorophenyl)methyl]-3-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]propanamide
• IUPAC传统名: N-[(4-fluorophenyl)methyl]-3-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]propanamide
• 别名: N-(4-fluorobenzyl)-3-[(3R*,4R*)-4-hydroxy-4-(2-methoxyethyl)-3-methyl-1-piperidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.302586
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.363894
• LogD (pH = 7.4): -0.8716037
• Log P: 0.9232101
• 摩尔折射率: 96.2592 cm^3
• 极化性: 37.258 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.86
• LOG S: -2.5
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 8