1-(4-{4-[2-(hydroxymethyl)piperidine-1-carbonyl]phenoxy}piperidin-1-yl)-3-methoxypropan-1-one

• ChemBase编号: 708110
• 分子式: C22H32N2O5
• 平均质量: 404.49988
• 单一同位素质量: 404.23112213
• SMILES: N1(C(=O)c2ccc(OC3CCN(C(=O)CCOC)CC3)cc2)C(CO)CCCC1
• Canonical SMILES: COCCC(=O)N1CCC(CC1)Oc1ccc(cc1)C(=O)N1CCCCC1CO
• InChI: InChI=1S/C22H32N2O5/c1-28-15-11-21(26)23-13-9-20(10-14-23)29-19-7-5-17(6-8-19)22(27)24-12-3-2-4-18(24)16-25/h5-8,18,20,25H,2-4,9-16H2,1H3
• InChIKey: SRQLBUGOGRPNGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{4-[2-(hydroxymethyl)piperidine-1-carbonyl]phenoxy}piperidin-1-yl)-3-methoxypropan-1-one
• IUPAC传统名: 1-(4-{4-[2-(hydroxymethyl)piperidine-1-carbonyl]phenoxy}piperidin-1-yl)-3-methoxypropan-1-one
• 别名: [1-(4-{[1-(3-methoxypropanoyl)-4-piperidinyl]oxy}benzoyl)-2-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.093942
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6501896
• LogD (pH = 7.4): 0.6501898
• Log P: 0.6501898
• 摩尔折射率: 110.3726 cm^3
• 极化性: 42.555645 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: 0.76
• LOG S: -3.24
• 极化表面积: 79.31 Å^2
• 可自由旋转的化学键: 6