3-methoxy-1-{4-[4-(3-methoxypiperidine-1-carbonyl)phenoxy]piperidin-1-yl}propan-1-one

• ChemBase编号: 454084
• 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)CC(OC)CCC1
• Canonical SMILES: COCCC(=O)N1CCC(CC1)Oc1ccc(cc1)C(=O)N1CCCC(C1)OC
• InChI: InChI=1S/C22H32N2O5/c1-27-15-11-21(25)23-13-9-19(10-14-23)29-18-7-5-17(6-8-18)22(26)24-12-3-4-20(16-24)28-2/h5-8,19-20H,3-4,9-16H2,1-2H3
• InChIKey: BWCSYEWVMVYWHT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.84874743
• LogD (pH = 7.4): 0.8487477
• Log P: 0.8487477
• 摩尔折射率: 110.5228 cm^3
• 极化性: 42.626396 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: 0.76
• LOG S: -2.14
• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 5