1-{4-[4-(2-ethylpiperidine-1-carbonyl)phenoxy]piperidin-1-yl}-3-methoxypropan-1-one

• ChemBase编号: 393669
• 分子式: C23H34N2O4
• 平均质量: 402.52706
• 单一同位素质量: 402.25185758
• SMILES: N1(C(=O)c2ccc(OC3CCN(C(=O)CCOC)CC3)cc2)C(CC)CCCC1
• Canonical SMILES: COCCC(=O)N1CCC(CC1)Oc1ccc(cc1)C(=O)N1CCCCC1CC
• InChI: InChI=1S/C23H34N2O4/c1-3-19-6-4-5-14-25(19)23(27)18-7-9-20(10-8-18)29-21-11-15-24(16-12-21)22(26)13-17-28-2/h7-10,19,21H,3-6,11-17H2,1-2H3
• InChIKey: DDTHTFXYIIJOLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[4-(2-ethylpiperidine-1-carbonyl)phenoxy]piperidin-1-yl}-3-methoxypropan-1-one
• IUPAC传统名: 1-{4-[4-(2-ethylpiperidine-1-carbonyl)phenoxy]piperidin-1-yl}-3-methoxypropan-1-one
• 别名: 2-ethyl-1-(4-{[1-(3-methoxypropanoyl)-4-piperidinyl]oxy}benzoyl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.219622
• LogD (pH = 7.4): 2.2196221
• Log P: 2.2196221
• 摩尔折射率: 113.3529 cm^3
• 极化性: 43.751575 Å^3
• 极化表面积: 59.08 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: 4
• 质子供体: 0
• Log P: 2.25
• LOG S: -3.46
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 5