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

• ChemBase编号: 511198
• 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)C)CC2)ccc(c1)OC)N1C(COC)CCCC1
• Canonical SMILES: COCC1CCCCN1C(=O)c1cc(OC)ccc1OC1CCN(CC1)C(=O)C
• InChI: InChI=1S/C22H32N2O5/c1-16(25)23-12-9-18(10-13-23)29-21-8-7-19(28-3)14-20(21)22(26)24-11-5-4-6-17(24)15-27-2/h7-8,14,17-18H,4-6,9-13,15H2,1-3H3
• InChIKey: MKEAVOQADCWDEU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0727538
• LogD (pH = 7.4): 1.0727539
• Log P: 1.0727539
• 摩尔折射率: 110.4342 cm^3
• 极化性: 42.612457 Å^3
• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.88
• LOG S: -1.62
• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 4