4-{1-[1-(5-chloro-2-fluorobenzoyl)piperidin-4-yl]piperidine-4-carbonyl}morpholine

• ChemBase编号: 472727
• 分子式: C22H29ClFN3O3
• 平均质量: 437.9353632
• 单一同位素质量: 437.1881477
• SMILES: c1(C(=O)N2CCC(N3CCC(C(=O)N4CCOCC4)CC3)CC2)c(ccc(c1)Cl)F
• Canonical SMILES: Clc1ccc(c(c1)C(=O)N1CCC(CC1)N1CCC(CC1)C(=O)N1CCOCC1)F
• InChI: InChI=1S/C22H29ClFN3O3/c23-17-1-2-20(24)19(15-17)22(29)26-9-5-18(6-10-26)25-7-3-16(4-8-25)21(28)27-11-13-30-14-12-27/h1-2,15-16,18H,3-14H2
• InChIKey: BRWSXKJHHYPCGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[1-(5-chloro-2-fluorobenzoyl)piperidin-4-yl]piperidine-4-carbonyl}morpholine
• IUPAC传统名: 4-{1-[1-(5-chloro-2-fluorobenzoyl)piperidin-4-yl]piperidine-4-carbonyl}morpholine
• 别名: 1'-(5-chloro-2-fluorobenzoyl)-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): -1.7107304
• LogD (pH = 7.4): -0.16974708
• Log P: 1.5398107
• 摩尔折射率: 114.4741 cm^3
• 极化性: 43.6372 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: 0.59
• LOG S: -2.39
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 3