1-[(3-fluorophenyl)methyl]-4-[(3R,4R)-1-methyl-4-(2-methyl-1H-imidazol-5-yl)pyrrolidine-3-carbonyl]piperazine

• ChemBase编号: 567322
• 分子式: C21H28FN5O
• 平均质量: 385.4783232
• 单一同位素质量: 385.22778876
• SMILES: [C@H]1([C@@H](c2[nH]c(nc2)C)CN(C1)C)C(=O)N1CCN(Cc2cc(F)ccc2)CC1
• Canonical SMILES: CN1C[C@@H]([C@H](C1)c1cnc([nH]1)C)C(=O)N1CCN(CC1)Cc1cccc(c1)F
• InChI: InChI=1S/C21H28FN5O/c1-15-23-11-20(24-15)18-13-25(2)14-19(18)21(28)27-8-6-26(7-9-27)12-16-4-3-5-17(22)10-16/h3-5,10-11,18-19H,6-9,12-14H2,1-2H3,(H,23,24)/t18-,19-/m0/s1
• InChIKey: AAOSQPXNHPSMNQ-OALUTQOASA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-fluorophenyl)methyl]-4-[(3R,4R)-1-methyl-4-(2-methyl-1H-imidazol-5-yl)pyrrolidine-3-carbonyl]piperazine
• IUPAC传统名: 1-[(3-fluorophenyl)methyl]-4-[(3R,4R)-1-methyl-4-(2-methyl-3H-imidazol-4-yl)pyrrolidine-3-carbonyl]piperazine
• 别名: 1-(3-fluorobenzyl)-4-{[(3R*,4R*)-1-methyl-4-(2-methyl-1H-imidazol-5-yl)-3-pyrrolidinyl]carbonyl}piperazine

理论计算性质

JChem

• Acid pKa: 13.379147
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.9292405
• LogD (pH = 7.4): -0.9211076
• Log P: 0.63834494
• 摩尔折射率: 108.0045 cm^3
• 极化性: 41.21774 Å^3
• 极化表面积: 55.47 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: 4
• 质子供体: 1
• Log P: 0.32
• LOG S: -3.59
• 极化表面积: 55.47 Å^2
• 可自由旋转的化学键: 4