(3S,4S)-4-methoxy-1-{[4-phenyl-5-(piperidin-4-ylmethyl)-4H-1,2,4-triazol-3-yl]methyl}pyrrolidin-3-ol

• ChemBase编号: 488503
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: c1(n(c(nn1)CC1CCNCC1)c1ccccc1)CN1C[C@@H]([C@H](C1)OC)O
• Canonical SMILES: CO[C@H]1CN(C[C@@H]1O)Cc1nnc(n1c1ccccc1)CC1CCNCC1
• InChI: InChI=1S/C20H29N5O2/c1-27-18-13-24(12-17(18)26)14-20-23-22-19(11-15-7-9-21-10-8-15)25(20)16-5-3-2-4-6-16/h2-6,15,17-18,21,26H,7-14H2,1H3/t17-,18-/m0/s1
• InChIKey: QUDZTJGLYGRIQE-ROUUACIJSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-methoxy-1-{[4-phenyl-5-(piperidin-4-ylmethyl)-4H-1,2,4-triazol-3-yl]methyl}pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-4-methoxy-1-{[4-phenyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-yl]methyl}pyrrolidin-3-ol
• 别名: (3S*,4S*)-4-methoxy-1-{[4-phenyl-5-(piperidin-4-ylmethyl)-4H-1,2,4-triazol-3-yl]methyl}pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 13.791491
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.7492664
• LogD (pH = 7.4): -2.3976226
• Log P: 0.41669765
• 摩尔折射率: 116.2469 cm^3
• 极化性: 41.45857 Å^3
• 极化表面积: 75.44 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: 6
• 质子供体: 2
• Log P: 0.63
• LOG S: -1.44
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 6