1-(4-hydroxypiperidin-1-yl)-2-[4-(4-{[(3-methyl-1,2-oxazol-5-yl)methyl]amino}piperidin-1-yl)phenyl]ethan-1-one

• ChemBase编号: 687345
• 分子式: C23H32N4O3
• 平均质量: 412.52518
• 单一同位素质量: 412.2474409
• SMILES: N1(C(=O)Cc2ccc(N3CCC(NCc4onc(c4)C)CC3)cc2)CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)C(=O)Cc1ccc(cc1)N1CCC(CC1)NCc1onc(c1)C
• InChI: InChI=1S/C23H32N4O3/c1-17-14-22(30-25-17)16-24-19-6-10-26(11-7-19)20-4-2-18(3-5-20)15-23(29)27-12-8-21(28)9-13-27/h2-5,14,19,21,24,28H,6-13,15-16H2,1H3
• InChIKey: VJTGPOVDDVOBAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-hydroxypiperidin-1-yl)-2-[4-(4-{[(3-methyl-1,2-oxazol-5-yl)methyl]amino}piperidin-1-yl)phenyl]ethan-1-one
• IUPAC传统名: 1-(4-hydroxypiperidin-1-yl)-2-[4-(4-{[(3-methyl-1,2-oxazol-5-yl)methyl]amino}piperidin-1-yl)phenyl]ethanone
• 别名: 1-{[4-(4-{[(3-methyl-5-isoxazolyl)methyl]amino}-1-piperidinyl)phenyl]acetyl}-4-piperidinol

理论计算性质

JChem

• Acid pKa: 15.177588
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.0977957
• LogD (pH = 7.4): -0.35410258
• Log P: 0.46165508
• 摩尔折射率: 117.8141 cm^3
• 极化性: 44.64573 Å^3
• 极化表面积: 81.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.43
• LOG S: -4.06
• 极化表面积: 81.84 Å^2
• 可自由旋转的化学键: 6