1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-3-(pyrazin-2-yl)propan-1-one

• ChemBase编号: 716572
• 分子式: C18H27N3O3
• 平均质量: 333.42528
• 单一同位素质量: 333.20524174
• SMILES: N1(C(=O)CCc2nccnc2)C[C@H]([C@@](CC1)(C1CCOCC1)O)C
• Canonical SMILES: O=C(N1CC[C@@]([C@@H](C1)C)(O)C1CCOCC1)CCc1cnccn1
• InChI: InChI=1S/C18H27N3O3/c1-14-13-21(17(22)3-2-16-12-19-7-8-20-16)9-6-18(14,23)15-4-10-24-11-5-15/h7-8,12,14-15,23H,2-6,9-11,13H2,1H3/t14-,18+/m1/s1
• InChIKey: VGCQVVYXWKGCQM-KDOFPFPSSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-3-(pyrazin-2-yl)propan-1-one
• IUPAC传统名: 1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-3-(pyrazin-2-yl)propan-1-one
• 别名: (3R*,4R*)-3-methyl-1-[3-(2-pyrazinyl)propanoyl]-4-(tetrahydro-2H-pyran-4-yl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.271402
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.72252256
• LogD (pH = 7.4): -0.722518
• Log P: -0.7225179
• 摩尔折射率: 90.1684 cm^3
• 极化性: 35.39948 Å^3
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.13
• LOG S: -2.83
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 4