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

• ChemBase编号: 469955
• 分子式: C26H30N4O
• 平均质量: 414.5426
• 单一同位素质量: 414.2419616
• SMILES: [C@@H]1(N2CCN(c3ncccc3)CC2)[C@H](CN(C1)Cc1ccc(c2ccccc2)cc1)O
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCN(CC1)c1ccccn1)Cc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C26H30N4O/c31-25-20-28(18-21-9-11-23(12-10-21)22-6-2-1-3-7-22)19-24(25)29-14-16-30(17-15-29)26-8-4-5-13-27-26/h1-13,24-25,31H,14-20H2/t24-,25-/m0/s1
• InChIKey: BESPSGZSQOUWDD-DQEYMECFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.184855
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.4449329
• LogD (pH = 7.4): 2.4620633
• Log P: 3.9534445
• 摩尔折射率: 126.1249 cm^3
• 极化性: 49.977646 Å^3
• 极化表面积: 42.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.92
• LOG S: -4.2
• 极化表面积: 42.84 Å^2
• 可自由旋转的化学键: 5