1-methyl-4-{[(2R,5S)-5-{[3-(pyrrolidin-1-ylmethyl)phenyl]methyl}oxolan-2-yl]methyl}piperazine

• ChemBase编号: 371200
• 分子式: C22H35N3O
• 平均质量: 357.5328
• 单一同位素质量: 357.27801276
• SMILES: N1(C[C@@H]2O[C@H](Cc3cc(CN4CCCC4)ccc3)CC2)CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)C[C@H]1CC[C@H](O1)Cc1cccc(c1)CN1CCCC1
• InChI: InChI=1S/C22H35N3O/c1-23-11-13-25(14-12-23)18-22-8-7-21(26-22)16-19-5-4-6-20(15-19)17-24-9-2-3-10-24/h4-6,15,21-22H,2-3,7-14,16-18H2,1H3/t21-,22+/m0/s1
• InChIKey: YTZKGRHKZOYXMH-FCHUYYIVSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-{[(2R,5S)-5-{[3-(pyrrolidin-1-ylmethyl)phenyl]methyl}oxolan-2-yl]methyl}piperazine
• IUPAC传统名: 1-methyl-4-{[(2R,5S)-5-{[3-(pyrrolidin-1-ylmethyl)phenyl]methyl}oxolan-2-yl]methyl}piperazine
• 别名: 1-methyl-4-({(2R*,5S*)-5-[3-(pyrrolidin-1-ylmethyl)benzyl]tetrahydrofuran-2-yl}methyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.258325
• LogD (pH = 7.4): -0.12540486
• Log P: 2.8759737
• 摩尔折射率: 109.4144 cm^3
• 极化性: 42.828083 Å^3
• 极化表面积: 18.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.4
• LOG S: -2.0
• 极化表面积: 18.95 Å^2
• 可自由旋转的化学键: 6