1-(4-{2-[3-(3-hydroxypropyl)piperidine-1-carbonyl]-4-methoxyphenoxy}piperidin-1-yl)ethan-1-one

• ChemBase编号: 628831
• 分子式: C23H34N2O5
• 平均质量: 418.52646
• 单一同位素质量: 418.2467722
• SMILES: c1(C(=O)N2CC(CCC2)CCCO)c(OC2CCN(C(=O)C)CC2)ccc(c1)OC
• Canonical SMILES: OCCCC1CCCN(C1)C(=O)c1cc(OC)ccc1OC1CCN(CC1)C(=O)C
• InChI: InChI=1S/C23H34N2O5/c1-17(27)24-12-9-19(10-13-24)30-22-8-7-20(29-2)15-21(22)23(28)25-11-3-5-18(16-25)6-4-14-26/h7-8,15,18-19,26H,3-6,9-14,16H2,1-2H3
• InChIKey: OWVUAPJQJOCVMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{2-[3-(3-hydroxypropyl)piperidine-1-carbonyl]-4-methoxyphenoxy}piperidin-1-yl)ethan-1-one
• IUPAC传统名: 1-(4-{2-[3-(3-hydroxypropyl)piperidine-1-carbonyl]-4-methoxyphenoxy}piperidin-1-yl)ethanone
• 别名: 3-(1-{2-[(1-acetyl-4-piperidinyl)oxy]-5-methoxybenzoyl}-3-piperidinyl)-1-propanol

理论计算性质

JChem

• Acid pKa: 16.785685
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.87739366
• LogD (pH = 7.4): 0.87739384
• Log P: 0.87739384
• 摩尔折射率: 115.3228 cm^3
• 极化性: 44.37725 Å^3
• 极化表面积: 79.31 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.3
• LOG S: -3.53
• 极化表面积: 79.31 Å^2
• 可自由旋转的化学键: 6