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

• ChemBase编号: 556004
• 分子式: C19H35N3O3
• 平均质量: 353.4995
• 单一同位素质量: 353.267842
• SMILES: C(=O)(C1CN(C2CCN(CC2)CCCOC)CCC1)N1CCOCC1
• Canonical SMILES: COCCCN1CCC(CC1)N1CCCC(C1)C(=O)N1CCOCC1
• InChI: InChI=1S/C19H35N3O3/c1-24-13-3-7-20-9-5-18(6-10-20)22-8-2-4-17(16-22)19(23)21-11-14-25-15-12-21/h17-18H,2-16H2,1H3
• InChIKey: BKVJKLFNJXRNOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[1-(3-methoxypropyl)piperidin-4-yl]piperidine-3-carbonyl}morpholine
• IUPAC传统名: 4-{1-[1-(3-methoxypropyl)piperidin-4-yl]piperidine-3-carbonyl}morpholine
• 别名: 1'-(3-methoxypropyl)-3-(morpholin-4-ylcarbonyl)-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -5.6402307
• LogD (pH = 7.4): -3.2139974
• Log P: -0.119113006
• 摩尔折射率: 100.2661 cm^3
• 极化性: 39.18786 Å^3
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.14
• LOG S: -2.75
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 6