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

• ChemBase编号: 653709
• 分子式: C23H39N3O3
• 平均质量: 405.57406
• 单一同位素质量: 405.29914212
• SMILES: C1(C(C1)(CC)CC)C(=O)N1CCC(N2CCC(C(=O)N3CCOCC3)CC2)CC1
• Canonical SMILES: CCC1(CC)CC1C(=O)N1CCC(CC1)N1CCC(CC1)C(=O)N1CCOCC1
• InChI: InChI=1S/C23H39N3O3/c1-3-23(4-2)17-20(23)22(28)25-11-7-19(8-12-25)24-9-5-18(6-10-24)21(27)26-13-15-29-16-14-26/h18-20H,3-17H2,1-2H3
• InChIKey: YFPHMGCIJXOUGZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.0868683
• LogD (pH = 7.4): -0.58679503
• Log P: 1.1948894
• 摩尔折射率: 114.4073 cm^3
• 极化性: 44.816505 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.26
• LOG S: -1.73
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 3