4-[1-(1-cycloheptanecarbonylpiperidin-4-yl)piperidine-4-carbonyl]morpholine

• ChemBase编号: 651585
• 分子式: C23H39N3O3
• 平均质量: 405.57406
• 单一同位素质量: 405.29914212
• SMILES: N1(C(=O)C2CCCCCC2)CCC(N2CCC(C(=O)N3CCOCC3)CC2)CC1
• Canonical SMILES: O=C(C1CCCCCC1)N1CCC(CC1)N1CCC(CC1)C(=O)N1CCOCC1
• InChI: InChI=1S/C23H39N3O3/c27-22(19-5-3-1-2-4-6-19)25-13-9-21(10-14-25)24-11-7-20(8-12-24)23(28)26-15-17-29-18-16-26/h19-21H,1-18H2
• InChIKey: YGQSYIUXYJLCQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(1-cycloheptanecarbonylpiperidin-4-yl)piperidine-4-carbonyl]morpholine
• IUPAC传统名: 4-[1-(1-cycloheptanecarbonylpiperidin-4-yl)piperidine-4-carbonyl]morpholine
• 别名: 1'-(cycloheptylcarbonyl)-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): -1.7847971
• LogD (pH = 7.4): -0.28472394
• Log P: 1.4969605
• 摩尔折射率: 114.5856 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: 0.23
• LOG S: -1.42
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 3