N,N-dimethyl-3-{4-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidine-1-carbonyl}aniline

• ChemBase编号: 734209
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: c1(n(ccn1)C(C)C)C1CCN(C(=O)c2cc(N(C)C)ccc2)CC1
• Canonical SMILES: O=C(c1cccc(c1)N(C)C)N1CCC(CC1)c1nccn1C(C)C
• InChI: InChI=1S/C20H28N4O/c1-15(2)24-13-10-21-19(24)16-8-11-23(12-9-16)20(25)17-6-5-7-18(14-17)22(3)4/h5-7,10,13-16H,8-9,11-12H2,1-4H3
• InChIKey: ANTZZDWYGZUFHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-3-{4-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidine-1-carbonyl}aniline
• IUPAC传统名: 3-[4-(1-isopropylimidazol-2-yl)piperidine-1-carbonyl]-N,N-dimethylaniline
• 别名: (3-{[4-(1-isopropyl-1H-imidazol-2-yl)piperidin-1-yl]carbonyl}phenyl)dimethylamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9744039
• LogD (pH = 7.4): 2.62148
• Log P: 2.650638
• 摩尔折射率: 102.6142 cm^3
• 极化性: 38.311382 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: 2
• 质子供体: 0
• Log P: 1.67
• LOG S: -3.11
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4