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

• ChemBase编号: 482165
• 分子式: C23H39N3O3
• 平均质量: 405.57406
• 单一同位素质量: 405.29914212
• SMILES: C(=O)(N1CCC(N2CCC(C(=O)N3CCOCC3)CC2)CC1)C1(C)CCCCC1
• Canonical SMILES: O=C(N1CCOCC1)C1CCN(CC1)C1CCN(CC1)C(=O)C1(C)CCCCC1
• InChI: InChI=1S/C23H39N3O3/c1-23(9-3-2-4-10-23)22(28)26-13-7-20(8-14-26)24-11-5-19(6-12-24)21(27)25-15-17-29-18-16-25/h19-20H,2-18H2,1H3
• InChIKey: TWDBPQCJPHIOJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[1-(1-methylcyclohexanecarbonyl)piperidin-4-yl]piperidine-4-carbonyl}morpholine
• IUPAC传统名: 4-{1-[1-(1-methylcyclohexanecarbonyl)piperidin-4-yl]piperidine-4-carbonyl}morpholine
• 别名: 1'-[(1-methylcyclohexyl)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): -1.6733539
• LogD (pH = 7.4): -0.17327824
• Log P: 1.6084062
• 摩尔折射率: 114.4856 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: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.36
• LOG S: -1.11
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 3