(3R,4R)-1-[(2-ethylpyrimidin-5-yl)methyl]-4-[4-(2-phenylethyl)piperazin-1-yl]piperidin-3-ol

• ChemBase编号: 625496
• 分子式: C24H35N5O
• 平均质量: 409.5676
• 单一同位素质量: 409.28416077
• SMILES: N1([C@H]2[C@@H](CN(Cc3cnc(nc3)CC)CC2)O)CCN(CC1)CCc1ccccc1
• Canonical SMILES: CCc1ncc(cn1)CN1CC[C@H]([C@@H](C1)O)N1CCN(CC1)CCc1ccccc1
• InChI: InChI=1S/C24H35N5O/c1-2-24-25-16-21(17-26-24)18-28-11-9-22(23(30)19-28)29-14-12-27(13-15-29)10-8-20-6-4-3-5-7-20/h3-7,16-17,22-23,30H,2,8-15,18-19H2,1H3/t22-,23-/m1/s1
• InChIKey: MAWJZAMIAUNWDQ-DHIUTWEWSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-[(2-ethylpyrimidin-5-yl)methyl]-4-[4-(2-phenylethyl)piperazin-1-yl]piperidin-3-ol
• IUPAC传统名: (3R,4R)-1-[(2-ethylpyrimidin-5-yl)methyl]-4-[4-(2-phenylethyl)piperazin-1-yl]piperidin-3-ol
• 别名: (3R*,4R*)-1-[(2-ethyl-5-pyrimidinyl)methyl]-4-[4-(2-phenylethyl)-1-piperazinyl]-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.2232275
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.4021552
• LogD (pH = 7.4): 0.8796145
• Log P: 2.293029
• 摩尔折射率: 122.4822 cm^3
• 极化性: 47.514027 Å^3
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.29
• LOG S: -1.6
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 6