dimethyl[2-(2-{[2-(morpholin-4-ylmethyl)piperidin-1-yl]methyl}phenoxy)ethyl]amine

• ChemBase编号: 730088
• 分子式: C21H35N3O2
• 平均质量: 361.5215
• 单一同位素质量: 361.27292738
• SMILES: N1(Cc2c(OCCN(C)C)cccc2)C(CN2CCOCC2)CCCC1
• Canonical SMILES: CN(CCOc1ccccc1CN1CCCCC1CN1CCOCC1)C
• InChI: InChI=1S/C21H35N3O2/c1-22(2)11-16-26-21-9-4-3-7-19(21)17-24-10-6-5-8-20(24)18-23-12-14-25-15-13-23/h3-4,7,9,20H,5-6,8,10-18H2,1-2H3
• InChIKey: CWHCQDXTWOQAQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl[2-(2-{[2-(morpholin-4-ylmethyl)piperidin-1-yl]methyl}phenoxy)ethyl]amine
• IUPAC传统名: dimethyl[2-(2-{[2-(morpholin-4-ylmethyl)piperidin-1-yl]methyl}phenoxy)ethyl]amine
• 别名: N,N-dimethyl-2-(2-{[2-(morpholin-4-ylmethyl)piperidin-1-yl]methyl}phenoxy)ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.680635
• LogD (pH = 7.4): -0.2857955
• Log P: 2.485893
• 摩尔折射率: 107.9888 cm^3
• 极化性: 42.452328 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: 1.93
• LOG S: -2.48
• 极化表面积: 28.18 Å^2
• 可自由旋转的化学键: 8