(3R,4R)-1-{[3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}-4-[4-(pyridin-2-yl)piperazin-1-yl]piperidin-3-ol

• ChemBase编号: 627174
• 分子式: C25H32N6O
• 平均质量: 432.56118
• 单一同位素质量: 432.26375967
• SMILES: N1(c2ncccc2)CCN([C@H]2[C@@H](CN(CC2)Cc2cc(Cn3nccc3)ccc2)O)CC1
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1N1CCN(CC1)c1ccccn1)Cc1cccc(c1)Cn1cccn1
• InChI: InChI=1S/C25H32N6O/c32-24-20-28(18-21-5-3-6-22(17-21)19-31-11-4-10-27-31)12-8-23(24)29-13-15-30(16-14-29)25-7-1-2-9-26-25/h1-7,9-11,17,23-24,32H,8,12-16,18-20H2/t23-,24-/m1/s1
• InChIKey: VUVKZFHVSXZAHV-DNQXCXABSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-{[3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}-4-[4-(pyridin-2-yl)piperazin-1-yl]piperidin-3-ol
• IUPAC传统名: (3R,4R)-1-{[3-(pyrazol-1-ylmethyl)phenyl]methyl}-4-[4-(pyridin-2-yl)piperazin-1-yl]piperidin-3-ol
• 别名: (3R*,4R*)-1-[3-(1H-pyrazol-1-ylmethyl)benzyl]-4-[4-(2-pyridinyl)-1-piperazinyl]-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.223248
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.4605075
• LogD (pH = 7.4): 1.1480925
• Log P: 2.518512
• 摩尔折射率: 139.3701 cm^3
• 极化性: 48.95787 Å^3
• 极化表面积: 60.66 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: 1
• Log P: 1.85
• LOG S: -4.18
• 极化表面积: 60.66 Å^2
• 可自由旋转的化学键: 6