(3S,4S)-1-[(3,5-difluorophenyl)methyl]-4-[4-(pyridin-2-yl)piperazin-1-yl]pyrrolidin-3-ol

• ChemBase编号: 528466
• 分子式: C20H24F2N4O
• 平均质量: 374.4275664
• 单一同位素质量: 374.19181785
• SMILES: [C@@H]1(N2CCN(c3ncccc3)CC2)[C@H](CN(C1)Cc1cc(cc(c1)F)F)O
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCN(CC1)c1ccccn1)Cc1cc(F)cc(c1)F
• InChI: InChI=1S/C20H24F2N4O/c21-16-9-15(10-17(22)11-16)12-24-13-18(19(27)14-24)25-5-7-26(8-6-25)20-3-1-2-4-23-20/h1-4,9-11,18-19,27H,5-8,12-14H2/t18-,19-/m0/s1
• InChIKey: KGUDJFFRJGRQRE-OALUTQOASA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[(3,5-difluorophenyl)methyl]-4-[4-(pyridin-2-yl)piperazin-1-yl]pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-[(3,5-difluorophenyl)methyl]-4-[4-(pyridin-2-yl)piperazin-1-yl]pyrrolidin-3-ol
• 别名: (3S*,4S*)-1-(3,5-difluorobenzyl)-4-[4-(2-pyridinyl)-1-piperazinyl]-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.184794
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.11450467
• LogD (pH = 7.4): 2.1012995
• Log P: 2.591623
• 摩尔折射率: 101.4215 cm^3
• 极化性: 38.291042 Å^3
• 极化表面积: 42.84 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: 2.32
• LOG S: -3.08
• 极化表面积: 42.84 Å^2
• 可自由旋转的化学键: 4