[(3S,5R)-1-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-5-(pyrrolidin-1-ylmethyl)piperidin-3-yl]methanol

• ChemBase编号: 423944
• 分子式: C21H29FN4O
• 平均质量: 372.4795632
• 单一同位素质量: 372.23253979
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CN1C[C@@H](CN2CCCC2)C[C@@H](C1)CO
• Canonical SMILES: OC[C@H]1C[C@H](CN2CCCC2)CN(C1)Cc1c[nH]nc1c1ccc(cc1)F
• InChI: InChI=1S/C21H29FN4O/c22-20-5-3-18(4-6-20)21-19(10-23-24-21)14-26-12-16(9-17(13-26)15-27)11-25-7-1-2-8-25/h3-6,10,16-17,27H,1-2,7-9,11-15H2,(H,23,24)/t16-,17+/m1/s1
• InChIKey: KDDGYYYHDZJRJA-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: [(3S,5R)-1-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-5-(pyrrolidin-1-ylmethyl)piperidin-3-yl]methanol
• IUPAC传统名: [(3S,5R)-1-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-5-(pyrrolidin-1-ylmethyl)piperidin-3-yl]methanol
• 别名: [(3S*,5R*)-1-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-5-(pyrrolidin-1-ylmethyl)piperidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 14.45311
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.1129825
• LogD (pH = 7.4): -0.70527804
• Log P: 2.2992163
• 摩尔折射率: 107.2815 cm^3
• 极化性: 42.043385 Å^3
• 极化表面积: 55.39 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: 2
• Log P: 1.74
• LOG S: -2.81
• 极化表面积: 55.39 Å^2
• 可自由旋转的化学键: 6