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

• ChemBase编号: 582725
• 分子式: C21H30N2O4
• 平均质量: 374.4739
• 单一同位素质量: 374.22055745
• SMILES: C(=O)(N1CCCCC1)c1ccc(OC2CCN(C(=O)CCOC)CC2)cc1
• Canonical SMILES: COCCC(=O)N1CCC(CC1)Oc1ccc(cc1)C(=O)N1CCCCC1
• InChI: InChI=1S/C21H30N2O4/c1-26-16-11-20(24)22-14-9-19(10-15-22)27-18-7-5-17(6-8-18)21(25)23-12-3-2-4-13-23/h5-8,19H,2-4,9-16H2,1H3
• InChIKey: RXISVJJJSIGSHK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2805245
• LogD (pH = 7.4): 1.2805247
• Log P: 1.2805247
• 摩尔折射率: 104.4101 cm^3
• 极化性: 40.07577 Å^3
• 极化表面积: 59.08 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: 4
• 质子供体: 0
• Log P: 1.76
• LOG S: -3.43
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 6