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

• ChemBase编号: 655902
• 分子式: C23H33N3O3
• 平均质量: 399.52642
• 单一同位素质量: 399.25219193
• SMILES: C(=O)(N1CCC(N2CCC(C(=O)N3CCOCC3)CC2)CC1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)C(=O)N1CCC(CC1)N1CCC(CC1)C(=O)N1CCOCC1
• InChI: InChI=1S/C23H33N3O3/c1-18-2-4-19(5-3-18)22(27)25-12-8-21(9-13-25)24-10-6-20(7-11-24)23(28)26-14-16-29-17-15-26/h2-5,20-21H,6-17H2,1H3
• InChIKey: NNBBFMAFABGFQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[1-(4-methylbenzoyl)piperidin-4-yl]piperidine-4-carbonyl}morpholine
• IUPAC传统名: 4-{1-[1-(4-methylbenzoyl)piperidin-4-yl]piperidine-4-carbonyl}morpholine
• 别名: 1'-(4-methylbenzoyl)-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): -1.971605
• LogD (pH = 7.4): -0.46634233
• Log P: 1.3064854
• 摩尔折射率: 114.4941 cm^3
• 极化性: 43.792336 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: 0.13
• LOG S: -1.95
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 3