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

• ChemBase编号: 747417
• 分子式: C20H28N6O2
• 平均质量: 384.47532
• 单一同位素质量: 384.22737417
• SMILES: N1(c2ncccc2)CCN([C@H]2[C@@H](CN(Cc3cnc(nc3)OC)CC2)O)CC1
• Canonical SMILES: COc1ncc(cn1)CN1CC[C@H]([C@@H](C1)O)N1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C20H28N6O2/c1-28-20-22-12-16(13-23-20)14-24-7-5-17(18(27)15-24)25-8-10-26(11-9-25)19-4-2-3-6-21-19/h2-4,6,12-13,17-18,27H,5,7-11,14-15H2,1H3/t17-,18-/m1/s1
• InChIKey: JMSDDEJPNUZUOS-QZTJIDSGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.223223
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -2.1015778
• LogD (pH = 7.4): 0.10850326
• Log P: 0.9637833
• 摩尔折射率: 108.9276 cm^3
• 极化性: 41.534473 Å^3
• 极化表面积: 77.85 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: 7
• 质子供体: 1
• Log P: 0.46
• LOG S: -1.67
• 极化表面积: 77.85 Å^2
• 可自由旋转的化学键: 4