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

• ChemBase编号: 858963
• 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)Cc2ccc(Cn3nccc3)cc2)O)CC1
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1N1CCN(CC1)c1ccccn1)Cc1ccc(cc1)Cn1cccn1
• InChI: InChI=1S/C25H32N6O/c32-24-20-28(18-21-5-7-22(8-6-21)19-31-12-3-11-27-31)13-9-23(24)29-14-16-30(17-15-29)25-4-1-2-10-26-25/h1-8,10-12,23-24,32H,9,13-20H2/t23-,24-/m1/s1
• InChIKey: XTCRTEKKFZFFHV-DNQXCXABSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.223249
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.4782289
• LogD (pH = 7.4): 1.1201202
• Log P: 2.518512
• 摩尔折射率: 139.3701 cm^3
• 极化性: 48.957832 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: -4.27
• 极化表面积: 60.66 Å^2
• 可自由旋转的化学键: 6