4-(3-{[1-(cyclopent-1-ene-1-carbonyl)piperidin-4-yl]oxy}benzoyl)morpholine

• ChemBase编号: 862486
• 分子式: C22H28N2O4
• 平均质量: 384.46872
• 单一同位素质量: 384.20490739
• SMILES: C(=O)(N1CCC(Oc2cc(C(=O)N3CCOCC3)ccc2)CC1)C1=CCCC1
• Canonical SMILES: O=C(C1=CCCC1)N1CCC(CC1)Oc1cccc(c1)C(=O)N1CCOCC1
• InChI: InChI=1S/C22H28N2O4/c25-21(17-4-1-2-5-17)23-10-8-19(9-11-23)28-20-7-3-6-18(16-20)22(26)24-12-14-27-15-13-24/h3-4,6-7,16,19H,1-2,5,8-15H2
• InChIKey: ZBZBYRGXGNSKIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-{[1-(cyclopent-1-ene-1-carbonyl)piperidin-4-yl]oxy}benzoyl)morpholine
• IUPAC传统名: 4-(3-{[1-(cyclopent-1-ene-1-carbonyl)piperidin-4-yl]oxy}benzoyl)morpholine
• 别名: 4-(3-{[1-(1-cyclopenten-1-ylcarbonyl)-4-piperidinyl]oxy}benzoyl)morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6680865
• LogD (pH = 7.4): 1.6680882
• Log P: 1.6680882
• 摩尔折射率: 107.6669 cm^3
• 极化性: 40.94686 Å^3
• 极化表面积: 59.08 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: 4
• 质子供体: 0
• Log P: 1.94
• LOG S: -3.57
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 4