dimethyl({4-[4-(1-methyl-1H-imidazol-2-yl)piperidine-1-carbonyl]phenyl}methyl)amine

• ChemBase编号: 368312
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: c1(n(ccn1)C)C1CCN(C(=O)c2ccc(CN(C)C)cc2)CC1
• Canonical SMILES: CN(Cc1ccc(cc1)C(=O)N1CCC(CC1)c1nccn1C)C
• InChI: InChI=1S/C19H26N4O/c1-21(2)14-15-4-6-17(7-5-15)19(24)23-11-8-16(9-12-23)18-20-10-13-22(18)3/h4-7,10,13,16H,8-9,11-12,14H2,1-3H3
• InChIKey: VUJPDDJDSDTFAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl({4-[4-(1-methyl-1H-imidazol-2-yl)piperidine-1-carbonyl]phenyl}methyl)amine
• IUPAC传统名: dimethyl({4-[4-(1-methylimidazol-2-yl)piperidine-1-carbonyl]phenyl}methyl)amine
• 别名: N,N-dimethyl-1-(4-{[4-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]carbonyl}phenyl)methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.9518111
• LogD (pH = 7.4): 0.43865088
• Log P: 1.710608
• 摩尔折射率: 97.5609 cm^3
• 极化性: 36.85402 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.34
• LOG S: -3.18
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4