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

• ChemBase编号: 826511
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: [C@@H]1(N2CCN(c3ncccc3)CC2)[C@H](CN(C1)Cc1cc(ccc1)C)O
• Canonical SMILES: Cc1cccc(c1)CN1C[C@@H]([C@H](C1)O)N1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C21H28N4O/c1-17-5-4-6-18(13-17)14-23-15-19(20(26)16-23)24-9-11-25(12-10-24)21-7-2-3-8-22-21/h2-8,13,19-20,26H,9-12,14-16H2,1H3/t19-,20-/m0/s1
• InChIKey: GRBAHNFGYCOMEE-PMACEKPBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[(3-methylphenyl)methyl]-4-[4-(pyridin-2-yl)piperazin-1-yl]pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-[(3-methylphenyl)methyl]-4-[4-(pyridin-2-yl)piperazin-1-yl]pyrrolidin-3-ol
• 别名: (3S*,4S*)-1-(3-methylbenzyl)-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): -0.6895123
• LogD (pH = 7.4): 1.3275565
• Log P: 2.8196406
• 摩尔折射率: 106.0299 cm^3
• 极化性: 40.727364 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: 2.53
• LOG S: -2.91
• 极化表面积: 42.84 Å^2
• 可自由旋转的化学键: 4