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

• ChemBase编号: 576052
• 分子式: C25H33N3O2
• 平均质量: 407.54842
• 单一同位素质量: 407.25727731
• SMILES: N1(C(=O)c2ccc(cc2)C)C[C@H]([C@H](N2CCN(CC2)CCc2ccccc2)CC1)O
• Canonical SMILES: Cc1ccc(cc1)C(=O)N1CC[C@H]([C@@H](C1)O)N1CCN(CC1)CCc1ccccc1
• InChI: InChI=1S/C25H33N3O2/c1-20-7-9-22(10-8-20)25(30)28-14-12-23(24(29)19-28)27-17-15-26(16-18-27)13-11-21-5-3-2-4-6-21/h2-10,23-24,29H,11-19H2,1H3/t23-,24-/m1/s1
• InChIKey: SJJCYMHQUUGOTI-DNQXCXABSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.204258
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.13914692
• LogD (pH = 7.4): 1.898077
• Log P: 2.981425
• 摩尔折射率: 121.9369 cm^3
• 极化性: 46.92526 Å^3
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.04
• LOG S: -3.41
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 5