(3R,4R)-1-[(4-ethynylphenyl)methyl]-4-[4-(pyridin-2-yl)piperazin-1-yl]piperidin-3-ol

• ChemBase编号: 746111
• 分子式: C23H28N4O
• 平均质量: 376.49462
• 单一同位素质量: 376.22631154
• SMILES: N1(c2ncccc2)CCN([C@H]2[C@@H](CN(CC2)Cc2ccc(C#C)cc2)O)CC1
• Canonical SMILES: C#Cc1ccc(cc1)CN1CC[C@H]([C@@H](C1)O)N1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C23H28N4O/c1-2-19-6-8-20(9-7-19)17-25-12-10-21(22(28)18-25)26-13-15-27(16-14-26)23-5-3-4-11-24-23/h1,3-9,11,21-22,28H,10,12-18H2/t21-,22-/m1/s1
• InChIKey: KIOJZJMYDWHMBI-FGZHOGPDSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-[(4-ethynylphenyl)methyl]-4-[4-(pyridin-2-yl)piperazin-1-yl]piperidin-3-ol
• IUPAC传统名: (3R,4R)-1-[(4-ethynylphenyl)methyl]-4-[4-(pyridin-2-yl)piperazin-1-yl]piperidin-3-ol
• 别名: (3R*,4R*)-1-(4-ethynylbenzyl)-4-[4-(2-pyridinyl)-1-piperazinyl]-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.223243
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.389758
• LogD (pH = 7.4): 1.2097682
• Log P: 2.5170143
• 摩尔折射率: 111.0264 cm^3
• 极化性: 43.38206 Å^3
• 极化表面积: 42.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.23
• LOG S: -3.22
• 极化表面积: 42.84 Å^2
• 可自由旋转的化学键: 5