1-(4-{2-[2-(hydroxymethyl)piperidine-1-carbonyl]-4-methoxyphenoxy}piperidin-1-yl)ethan-1-one

• ChemBase编号: 449066
• 分子式: C21H30N2O5
• 平均质量: 390.4733
• 单一同位素质量: 390.21547207
• SMILES: C(=O)(c1c(OC2CCN(C(=O)C)CC2)ccc(c1)OC)N1C(CO)CCCC1
• Canonical SMILES: OCC1CCCCN1C(=O)c1cc(OC)ccc1OC1CCN(CC1)C(=O)C
• InChI: InChI=1S/C21H30N2O5/c1-15(25)22-11-8-17(9-12-22)28-20-7-6-18(27-2)13-19(20)21(26)23-10-4-3-5-16(23)14-24/h6-7,13,16-17,24H,3-5,8-12,14H2,1-2H3
• InChIKey: MOOAJSKMTQLOKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{2-[2-(hydroxymethyl)piperidine-1-carbonyl]-4-methoxyphenoxy}piperidin-1-yl)ethan-1-one
• IUPAC传统名: 1-(4-{2-[2-(hydroxymethyl)piperidine-1-carbonyl]-4-methoxyphenoxy}piperidin-1-yl)ethanone
• 别名: (1-{2-[(1-acetyl-4-piperidinyl)oxy]-5-methoxybenzoyl}-2-piperidinyl)methanol

理论计算性质

JChem

• Acid pKa: 15.09394
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.42962724
• LogD (pH = 7.4): 0.42962736
• Log P: 0.42962736
• 摩尔折射率: 105.683 cm^3
• 极化性: 40.707172 Å^3
• 极化表面积: 79.31 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: 5
• 质子供体: 1
• Log P: 0.26
• LOG S: -2.31
• 极化表面积: 79.31 Å^2
• 可自由旋转的化学键: 4