1-(4-hydroxypiperidin-1-yl)-2-[4-(4-{[2-(3-methoxyphenyl)ethyl]amino}piperidin-1-yl)phenyl]ethan-1-one

• ChemBase编号: 411072
• 分子式: C27H37N3O3
• 平均质量: 451.60098
• 单一同位素质量: 451.28349206
• SMILES: N1(C(=O)Cc2ccc(N3CCC(CC3)NCCc3cc(OC)ccc3)cc2)CCC(CC1)O
• Canonical SMILES: COc1cccc(c1)CCNC1CCN(CC1)c1ccc(cc1)CC(=O)N1CCC(CC1)O
• InChI: InChI=1S/C27H37N3O3/c1-33-26-4-2-3-21(19-26)9-14-28-23-10-15-29(16-11-23)24-7-5-22(6-8-24)20-27(32)30-17-12-25(31)13-18-30/h2-8,19,23,25,28,31H,9-18,20H2,1H3
• InChIKey: YLEODJYPFXUVRA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.177592
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.057449
• LogD (pH = 7.4): -0.42913264
• Log P: 2.1767282
• 摩尔折射率: 133.1213 cm^3
• 极化性: 51.1813 Å^3
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.17
• LOG S: -4.76
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 7