2-({[(3R,4R)-4-(hydroxymethyl)-1-[1-(3-methylphenyl)piperidin-4-yl]pyrrolidin-3-yl]methyl}(methyl)amino)ethan-1-ol

• ChemBase编号: 529917
• 分子式: C21H35N3O2
• 平均质量: 361.5215
• 单一同位素质量: 361.27292738
• SMILES: N1(C[C@H]([C@H](C1)CO)CN(CCO)C)C1CCN(c2cc(ccc2)C)CC1
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)C1CCN(CC1)c1cccc(c1)C)C
• InChI: InChI=1S/C21H35N3O2/c1-17-4-3-5-21(12-17)23-8-6-20(7-9-23)24-14-18(19(15-24)16-26)13-22(2)10-11-25/h3-5,12,18-20,25-26H,6-11,13-16H2,1-2H3/t18-,19-/m1/s1
• InChIKey: HTKIIVORYORXNK-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(3R,4R)-4-(hydroxymethyl)-1-[1-(3-methylphenyl)piperidin-4-yl]pyrrolidin-3-yl]methyl}(methyl)amino)ethan-1-ol
• IUPAC传统名: 2-({[(3R,4R)-4-(hydroxymethyl)-1-[1-(3-methylphenyl)piperidin-4-yl]pyrrolidin-3-yl]methyl}(methyl)amino)ethanol
• 别名: 2-[({(3R*,4R*)-4-(hydroxymethyl)-1-[1-(3-methylphenyl)piperidin-4-yl]pyrrolidin-3-yl}methyl)(methyl)amino]ethanol

理论计算性质

JChem

• Acid pKa: 15.1961565
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.661081
• LogD (pH = 7.4): -2.2657409
• Log P: 0.98566103
• 摩尔折射率: 109.142 cm^3
• 极化性: 41.85429 Å^3
• 极化表面积: 50.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.55
• LOG S: -2.15
• 极化表面积: 50.18 Å^2
• 可自由旋转的化学键: 7