N-[(3-chlorophenyl)methyl]-N-[(4-methyl-1H-imidazol-5-yl)methyl]cyclopropanamine

• ChemBase编号: 372859
• 分子式: C15H18ClN3
• 平均质量: 275.77652
• 单一同位素质量: 275.11892527
• SMILES: c1(c(nc[nH]1)C)CN(C1CC1)Cc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)CN(C1CC1)Cc1[nH]cnc1C
• InChI: InChI=1S/C15H18ClN3/c1-11-15(18-10-17-11)9-19(14-5-6-14)8-12-3-2-4-13(16)7-12/h2-4,7,10,14H,5-6,8-9H2,1H3,(H,17,18)
• InChIKey: DAEHAHIZKPPNJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-chlorophenyl)methyl]-N-[(4-methyl-1H-imidazol-5-yl)methyl]cyclopropanamine
• IUPAC传统名: N-[(3-chlorophenyl)methyl]-N-[(5-methyl-3H-imidazol-4-yl)methyl]cyclopropanamine
• 别名: (3-chlorobenzyl)cyclopropyl[(4-methyl-1H-imidazol-5-yl)methyl]amine

理论计算性质

JChem

• Acid pKa: 14.055174
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.55968547
• LogD (pH = 7.4): 2.2329128
• Log P: 2.6416261
• 摩尔折射率: 78.6531 cm^3
• 极化性: 30.362171 Å^3
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.86
• LOG S: -2.65
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 5