N-[(1-ethyl-1H-imidazol-2-yl)methyl]-N-methyl-1-(3-phenylpropyl)piperidin-3-amine

• ChemBase编号: 404455
• 分子式: C21H32N4
• 平均质量: 340.50558
• 单一同位素质量: 340.26269704
• SMILES: c1(n(ccn1)CC)CN(C1CN(CCCc2ccccc2)CCC1)C
• Canonical SMILES: CCn1ccnc1CN(C1CCCN(C1)CCCc1ccccc1)C
• InChI: InChI=1S/C21H32N4/c1-3-25-16-13-22-21(25)18-23(2)20-12-8-15-24(17-20)14-7-11-19-9-5-4-6-10-19/h4-6,9-10,13,16,20H,3,7-8,11-12,14-15,17-18H2,1-2H3
• InChIKey: HKOGFGVAPZGRHS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.4145059
• LogD (pH = 7.4): 1.3038476
• Log P: 3.391735
• 摩尔折射率: 105.7267 cm^3
• 极化性: 41.042534 Å^3
• 极化表面积: 24.3 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: 3.71
• LOG S: -2.64
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 7