2-[(3R,4R)-4-cyclopropyl-4-hydroxy-3-methylpiperidin-1-yl]-N-[2-(4-fluorophenyl)ethyl]acetamide

• ChemBase编号: 763621
• 分子式: C19H27FN2O2
• 平均质量: 334.4282832
• 单一同位素质量: 334.20565633
• SMILES: [C@@]1(C2CC2)([C@@H](CN(CC(=O)NCCc2ccc(F)cc2)CC1)C)O
• Canonical SMILES: O=C(CN1CC[C@@]([C@@H](C1)C)(O)C1CC1)NCCc1ccc(cc1)F
• InChI: InChI=1S/C19H27FN2O2/c1-14-12-22(11-9-19(14,24)16-4-5-16)13-18(23)21-10-8-15-2-6-17(20)7-3-15/h2-3,6-7,14,16,24H,4-5,8-13H2,1H3,(H,21,23)/t14-,19+/m1/s1
• InChIKey: UDSANJDOLVBMRU-KUHUBIRLSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3R,4R)-4-cyclopropyl-4-hydroxy-3-methylpiperidin-1-yl]-N-[2-(4-fluorophenyl)ethyl]acetamide
• IUPAC传统名: 2-[(3R,4R)-4-cyclopropyl-4-hydroxy-3-methylpiperidin-1-yl]-N-[2-(4-fluorophenyl)ethyl]acetamide
• 别名: 2-[(3R*,4R*)-4-cyclopropyl-4-hydroxy-3-methylpiperidin-1-yl]-N-[2-(4-fluorophenyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.207999
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.4893031
• LogD (pH = 7.4): 1.2301766
• Log P: 1.7424517
• 摩尔折射率: 92.3479 cm^3
• 极化性: 35.82553 Å^3
• 极化表面积: 52.57 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: 3
• 质子供体: 2
• Log P: 2.49
• LOG S: -3.77
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6