1-(4-hydroxypiperidin-1-yl)-2-(4-{4-[(oxan-4-ylmethyl)amino]piperidin-1-yl}phenyl)ethan-1-one

• ChemBase编号: 576786
• 分子式: C24H37N3O3
• 平均质量: 415.56888
• 单一同位素质量: 415.28349206
• SMILES: N1(C(=O)Cc2ccc(N3CCC(NCC4CCOCC4)CC3)cc2)CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)C(=O)Cc1ccc(cc1)N1CCC(CC1)NCC1CCOCC1
• InChI: InChI=1S/C24H37N3O3/c28-23-7-13-27(14-8-23)24(29)17-19-1-3-22(4-2-19)26-11-5-21(6-12-26)25-18-20-9-15-30-16-10-20/h1-4,20-21,23,25,28H,5-18H2
• InChIKey: VMJMNHKRBRVEOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-hydroxypiperidin-1-yl)-2-(4-{4-[(oxan-4-ylmethyl)amino]piperidin-1-yl}phenyl)ethan-1-one
• IUPAC传统名: 1-(4-hydroxypiperidin-1-yl)-2-(4-{4-[(oxan-4-ylmethyl)amino]piperidin-1-yl}phenyl)ethanone
• 别名: 1-[(4-{4-[(tetrahydro-2H-pyran-4-ylmethyl)amino]-1-piperidinyl}phenyl)acetyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 15.177604
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.5048397
• LogD (pH = 7.4): -2.2422233
• Log P: 0.7430521
• 摩尔折射率: 120.584 cm^3
• 极化性: 46.47372 Å^3
• 极化表面积: 65.04 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: 4
• 质子供体: 2
• Log P: 1.4
• LOG S: -3.67
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 6