4-{1-[1-(3-chlorobenzoyl)piperidin-4-yl]piperidine-4-carbonyl}morpholine

• ChemBase编号: 625154
• 分子式: C22H30ClN3O3
• 平均质量: 419.9449
• 单一同位素质量: 419.19756952
• SMILES: C(=O)(N1CCC(N2CCC(C(=O)N3CCOCC3)CC2)CC1)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)C(=O)N1CCC(CC1)N1CCC(CC1)C(=O)N1CCOCC1
• InChI: InChI=1S/C22H30ClN3O3/c23-19-3-1-2-18(16-19)22(28)25-10-6-20(7-11-25)24-8-4-17(5-9-24)21(27)26-12-14-29-15-13-26/h1-3,16-17,20H,4-15H2
• InChIKey: PLFABTPGXPLDGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[1-(3-chlorobenzoyl)piperidin-4-yl]piperidine-4-carbonyl}morpholine
• IUPAC传统名: 4-{1-[1-(3-chlorobenzoyl)piperidin-4-yl]piperidine-4-carbonyl}morpholine
• 别名: 1'-(3-chlorobenzoyl)-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): -1.873082
• LogD (pH = 7.4): -0.35700083
• Log P: 1.3971088
• 摩尔折射率: 114.2577 cm^3
• 极化性: 43.918945 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: 0.42
• LOG S: -2.23
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 3