{1-[1-({2-[2-(1H-imidazol-1-yl)ethoxy]phenyl}methyl)piperidin-4-yl]ethyl}dimethylamine

• ChemBase编号: 836022
• 分子式: C21H32N4O
• 平均质量: 356.50498
• 单一同位素质量: 356.25761166
• SMILES: n1cn(cc1)CCOc1c(CN2CCC(C(N(C)C)C)CC2)cccc1
• Canonical SMILES: CN(C(C1CCN(CC1)Cc1ccccc1OCCn1cncc1)C)C
• InChI: InChI=1S/C21H32N4O/c1-18(23(2)3)19-8-11-24(12-9-19)16-20-6-4-5-7-21(20)26-15-14-25-13-10-22-17-25/h4-7,10,13,17-19H,8-9,11-12,14-16H2,1-3H3
• InChIKey: LKMSCYYYTZQRMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[1-({2-[2-(1H-imidazol-1-yl)ethoxy]phenyl}methyl)piperidin-4-yl]ethyl}dimethylamine
• IUPAC传统名: {1-[1-({2-[2-(imidazol-1-yl)ethoxy]phenyl}methyl)piperidin-4-yl]ethyl}dimethylamine
• 别名: 1-(1-{2-[2-(1H-imidazol-1-yl)ethoxy]benzyl}-4-piperidinyl)-N,N-dimethylethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -4.412286
• LogD (pH = 7.4): -1.5254791
• Log P: 2.5678802
• 摩尔折射率: 107.6923 cm^3
• 极化性: 41.768448 Å^3
• 极化表面积: 33.53 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: 4
• 质子供体: 0
• Log P: 2.2
• LOG S: -2.67
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 8