4-{1-[1-(1-ethylpiperidine-2-carbonyl)piperidin-4-yl]piperidine-4-carbonyl}morpholine

• ChemBase编号: 552882
• 分子式: C23H40N4O3
• 平均质量: 420.5887
• 单一同位素质量: 420.31004116
• SMILES: C(=O)(N1CCC(N2CCC(C(=O)N3CCOCC3)CC2)CC1)C1N(CC)CCCC1
• Canonical SMILES: CCN1CCCCC1C(=O)N1CCC(CC1)N1CCC(CC1)C(=O)N1CCOCC1
• InChI: InChI=1S/C23H40N4O3/c1-2-24-10-4-3-5-21(24)23(29)26-13-8-20(9-14-26)25-11-6-19(7-12-25)22(28)27-15-17-30-18-16-27/h19-21H,2-18H2,1H3
• InChIKey: WZZHHCUVNUVMNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[1-(1-ethylpiperidine-2-carbonyl)piperidin-4-yl]piperidine-4-carbonyl}morpholine
• IUPAC传统名: 4-{1-[1-(1-ethylpiperidine-2-carbonyl)piperidin-4-yl]piperidine-4-carbonyl}morpholine
• 别名: 1'-[(1-ethyl-2-piperidinyl)carbonyl]-4-(4-morpholinylcarbonyl)-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -5.6996317
• LogD (pH = 7.4): -2.4257448
• Log P: 0.2495185
• 摩尔折射率: 118.8473 cm^3
• 极化性: 46.344887 Å^3
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.26
• LOG S: 0.58
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 3