N-benzyl-1-[(1-ethyl-1H-imidazol-2-yl)methyl]-N-methylpiperidin-3-amine

• ChemBase编号: 711510
• 分子式: C19H28N4
• 平均质量: 312.45242
• 单一同位素质量: 312.23139692
• SMILES: c1(n(ccn1)CC)CN1CC(N(Cc2ccccc2)C)CCC1
• Canonical SMILES: CCn1ccnc1CN1CCCC(C1)N(Cc1ccccc1)C
• InChI: InChI=1S/C19H28N4/c1-3-23-13-11-20-19(23)16-22-12-7-10-18(15-22)21(2)14-17-8-5-4-6-9-17/h4-6,8-9,11,13,18H,3,7,10,12,14-16H2,1-2H3
• InChIKey: VGXFAASKTWARRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-1-[(1-ethyl-1H-imidazol-2-yl)methyl]-N-methylpiperidin-3-amine
• IUPAC传统名: N-benzyl-1-[(1-ethylimidazol-2-yl)methyl]-N-methylpiperidin-3-amine
• 别名: N-benzyl-1-[(1-ethyl-1H-imidazol-2-yl)methyl]-N-methyl-3-piperidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.2394899
• LogD (pH = 7.4): 0.6449409
• Log P: 2.6585052
• 摩尔折射率: 96.3707 cm^3
• 极化性: 37.426395 Å^3
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.11
• LOG S: -1.53
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 5