(3R,4R)-4-[4-(2-phenylethyl)piperazin-1-yl]-1-[3-(1H-pyrazol-1-yl)propyl]piperidin-3-ol

• ChemBase编号: 675572
• 分子式: C23H35N5O
• 平均质量: 397.5569
• 单一同位素质量: 397.28416077
• SMILES: N1([C@H]2[C@@H](CN(CC2)CCCn2nccc2)O)CCN(CC1)CCc1ccccc1
• Canonical SMILES: O[C@@H]1CN(CCCn2cccn2)CC[C@H]1N1CCN(CC1)CCc1ccccc1
• InChI: InChI=1S/C23H35N5O/c29-23-20-26(11-5-13-28-12-4-10-24-28)15-9-22(23)27-18-16-25(17-19-27)14-8-21-6-2-1-3-7-21/h1-4,6-7,10,12,22-23,29H,5,8-9,11,13-20H2/t22-,23-/m1/s1
• InChIKey: CZNPBLPMFRKNAL-DHIUTWEWSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-[4-(2-phenylethyl)piperazin-1-yl]-1-[3-(1H-pyrazol-1-yl)propyl]piperidin-3-ol
• IUPAC传统名: (3R,4R)-4-[4-(2-phenylethyl)piperazin-1-yl]-1-[3-(pyrazol-1-yl)propyl]piperidin-3-ol
• 别名: (3R*,4R*)-4-[4-(2-phenylethyl)-1-piperazinyl]-1-[3-(1H-pyrazol-1-yl)propyl]-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.223951
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.191009
• LogD (pH = 7.4): -0.92131245
• Log P: 1.6764755
• 摩尔折射率: 129.8118 cm^3
• 极化性: 46.109215 Å^3
• 极化表面积: 47.77 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.35
• LOG S: -1.75
• 极化表面积: 47.77 Å^2
• 可自由旋转的化学键: 8