[(3R,4R)-4-(piperidin-1-ylmethyl)-1-[(1-propyl-1H-imidazol-2-yl)methyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 752610
• 分子式: C18H32N4O
• 平均质量: 320.47288
• 单一同位素质量: 320.25761166
• SMILES: c1(n(ccn1)CCC)CN1C[C@H]([C@H](C1)CO)CN1CCCCC1
• Canonical SMILES: CCCn1ccnc1CN1C[C@H]([C@H](C1)CO)CN1CCCCC1
• InChI: InChI=1S/C18H32N4O/c1-2-7-22-10-6-19-18(22)14-21-12-16(17(13-21)15-23)11-20-8-4-3-5-9-20/h6,10,16-17,23H,2-5,7-9,11-15H2,1H3/t16-,17-/m1/s1
• InChIKey: DLJDAYWPJIUDGI-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-(piperidin-1-ylmethyl)-1-[(1-propyl-1H-imidazol-2-yl)methyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-(piperidin-1-ylmethyl)-1-[(1-propylimidazol-2-yl)methyl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-4-(piperidin-1-ylmethyl)-1-[(1-propyl-1H-imidazol-2-yl)methyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.418179
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.3357413
• LogD (pH = 7.4): -1.6491835
• Log P: 0.8769574
• 摩尔折射率: 95.0646 cm^3
• 极化性: 36.898865 Å^3
• 极化表面积: 44.53 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: 1
• Log P: 1.4
• LOG S: -1.72
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 7