dimethyl[3-(3-{[3-(morpholin-4-yl)piperidin-1-yl]methyl}phenoxy)propyl]amine

• ChemBase编号: 639573
• 分子式: C21H35N3O2
• 平均质量: 361.5215
• 单一同位素质量: 361.27292738
• SMILES: N1(CC(N2CCOCC2)CCC1)Cc1cc(OCCCN(C)C)ccc1
• Canonical SMILES: CN(CCCOc1cccc(c1)CN1CCCC(C1)N1CCOCC1)C
• InChI: InChI=1S/C21H35N3O2/c1-22(2)9-5-13-26-21-8-3-6-19(16-21)17-23-10-4-7-20(18-23)24-11-14-25-15-12-24/h3,6,8,16,20H,4-5,7,9-15,17-18H2,1-2H3
• InChIKey: YCLQLGBAHPEBFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl[3-(3-{[3-(morpholin-4-yl)piperidin-1-yl]methyl}phenoxy)propyl]amine
• IUPAC传统名: dimethyl[3-(3-{[3-(morpholin-4-yl)piperidin-1-yl]methyl}phenoxy)propyl]amine
• 别名: N,N-dimethyl-3-(3-{[3-(4-morpholinyl)-1-piperidinyl]methyl}phenoxy)-1-propanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -4.2993965
• LogD (pH = 7.4): -1.120727
• Log P: 2.1012843
• 摩尔折射率: 108.2532 cm^3
• 极化性: 42.452175 Å^3
• 极化表面积: 28.18 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.92
• LOG S: 0.1
• 极化表面积: 28.18 Å^2
• 可自由旋转的化学键: 7