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

• ChemBase编号: 821142
• 分子式: C22H32N2O4
• 平均质量: 388.50048
• 单一同位素质量: 388.23620751
• SMILES: N1(C(=O)c2ccc(OC3CCN(C(=O)CCOC)CC3)cc2)CC(CCC1)C
• Canonical SMILES: COCCC(=O)N1CCC(CC1)Oc1ccc(cc1)C(=O)N1CCCC(C1)C
• InChI: InChI=1S/C22H32N2O4/c1-17-4-3-12-24(16-17)22(26)18-5-7-19(8-6-18)28-20-9-13-23(14-10-20)21(25)11-15-27-2/h5-8,17,20H,3-4,9-16H2,1-2H3
• InChIKey: ANKDOMOKJXOSAE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 0
• Log P: 2.25
• LOG S: -3.95
• 极化表面积: 59.08 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6454973
• LogD (pH = 7.4): 1.6454976
• Log P: 1.6454976
• 摩尔折射率: 108.8817 cm^3
• 极化性: 41.913338 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 6