4-{4-[4-(pyrrolidine-1-carbonyl)phenoxy]piperidine-1-carbonyl}morpholine

• ChemBase编号: 447542
• 分子式: C21H29N3O4
• 平均质量: 387.47266
• 单一同位素质量: 387.21580642
• SMILES: C(=O)(N1CCC(CC1)Oc1ccc(C(=O)N2CCCC2)cc1)N1CCOCC1
• Canonical SMILES: O=C(N1CCOCC1)N1CCC(CC1)Oc1ccc(cc1)C(=O)N1CCCC1
• InChI: InChI=1S/C21H29N3O4/c25-20(22-9-1-2-10-22)17-3-5-18(6-4-17)28-19-7-11-23(12-8-19)21(26)24-13-15-27-16-14-24/h3-6,19H,1-2,7-16H2
• InChIKey: XKSVVJQJSSAKES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[4-(pyrrolidine-1-carbonyl)phenoxy]piperidine-1-carbonyl}morpholine
• IUPAC传统名: 4-{4-[4-(pyrrolidine-1-carbonyl)phenoxy]piperidine-1-carbonyl}morpholine
• 别名: 4-({4-[4-(pyrrolidin-1-ylcarbonyl)phenoxy]piperidin-1-yl}carbonyl)morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6683707
• LogD (pH = 7.4): 0.668371
• Log P: 0.6683711
• 摩尔折射率: 106.2009 cm^3
• 极化性: 40.503147 Å^3
• 极化表面积: 62.32 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: 1.1
• LOG S: -2.96
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 3