N-[(3R,4S)-4-cyclopropyl-1-[1-(4-fluoro-2-methylphenyl)piperidin-4-yl]pyrrolidin-3-yl]acetamide

• ChemBase编号: 371613
• 分子式: C21H30FN3O
• 平均质量: 359.4808032
• 单一同位素质量: 359.23729082
• SMILES: N1(C[C@@H]([C@H](C1)NC(=O)C)C1CC1)C1CCN(c2c(cc(cc2)F)C)CC1
• Canonical SMILES: CC(=O)N[C@H]1CN(C[C@@H]1C1CC1)C1CCN(CC1)c1ccc(cc1C)F
• InChI: InChI=1S/C21H30FN3O/c1-14-11-17(22)5-6-21(14)24-9-7-18(8-10-24)25-12-19(16-3-4-16)20(13-25)23-15(2)26/h5-6,11,16,18-20H,3-4,7-10,12-13H2,1-2H3,(H,23,26)/t19-,20+/m1/s1
• InChIKey: VDKJIWAXLSRDAZ-UXHICEINSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-[1-(4-fluoro-2-methylphenyl)piperidin-4-yl]pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-[1-(4-fluoro-2-methylphenyl)piperidin-4-yl]pyrrolidin-3-yl]acetamide
• 别名: N-{(3R*,4S*)-4-cyclopropyl-1-[1-(4-fluoro-2-methylphenyl)-4-piperidinyl]-3-pyrrolidinyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.65486
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.9065162
• LogD (pH = 7.4): 0.38433468
• Log P: 2.4814692
• 摩尔折射率: 102.9193 cm^3
• 极化性: 39.21735 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.6
• LOG S: -4.04
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 4