2-methoxy-1-(4-{2-[4-(methoxymethyl)piperidine-1-carbonyl]phenoxy}piperidin-1-yl)ethan-1-one

• ChemBase编号: 584652
• 分子式: C22H32N2O5
• 平均质量: 404.49988
• 单一同位素质量: 404.23112213
• SMILES: C(=O)(c1c(OC2CCN(C(=O)COC)CC2)cccc1)N1CCC(CC1)COC
• Canonical SMILES: COCC1CCN(CC1)C(=O)c1ccccc1OC1CCN(CC1)C(=O)COC
• InChI: InChI=1S/C22H32N2O5/c1-27-15-17-7-11-24(12-8-17)22(26)19-5-3-4-6-20(19)29-18-9-13-23(14-10-18)21(25)16-28-2/h3-6,17-18H,7-16H2,1-2H3
• InChIKey: BABHRVOSNDAOQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-1-(4-{2-[4-(methoxymethyl)piperidine-1-carbonyl]phenoxy}piperidin-1-yl)ethan-1-one
• IUPAC传统名: 2-methoxy-1-(4-{2-[4-(methoxymethyl)piperidine-1-carbonyl]phenoxy}piperidin-1-yl)ethanone
• 别名: 1-(methoxyacetyl)-4-(2-{[4-(methoxymethyl)-1-piperidinyl]carbonyl}phenoxy)piperidine

理论计算性质

JChem

• Acid pKa: 19.83546
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.61493266
• LogD (pH = 7.4): 0.6149327
• Log P: 0.6149327
• 摩尔折射率: 110.8622 cm^3
• 极化性: 42.629063 Å^3
• 极化表面积: 68.31 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: 0
• Log P: 0.11
• LOG S: -2.3
• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 5