({1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl}methyl)(methyl)[(1-methyl-1H-imidazol-2-yl)methyl]amine

• ChemBase编号: 857229
• 分子式: C20H29ClN4
• 平均质量: 360.92406
• 单一同位素质量: 360.20807463
• SMILES: c1(n(ccn1)C)CN(CC1CCN(CCc2ccc(Cl)cc2)CC1)C
• Canonical SMILES: CN(Cc1nccn1C)CC1CCN(CC1)CCc1ccc(cc1)Cl
• InChI: InChI=1S/C20H29ClN4/c1-23(16-20-22-10-14-24(20)2)15-18-8-12-25(13-9-18)11-7-17-3-5-19(21)6-4-17/h3-6,10,14,18H,7-9,11-13,15-16H2,1-2H3
• InChIKey: RZCHUBFZBJSNKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl}methyl)(methyl)[(1-methyl-1H-imidazol-2-yl)methyl]amine
• IUPAC传统名: ({1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl}methyl)(methyl)[(1-methylimidazol-2-yl)methyl]amine
• 别名: ({1-[2-(4-chlorophenyl)ethyl]-4-piperidinyl}methyl)methyl[(1-methyl-1H-imidazol-2-yl)methyl]amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.0353012
• LogD (pH = 7.4): 0.92488134
• Log P: 3.1976008
• 摩尔折射率: 106.2207 cm^3
• 极化性: 41.021027 Å^3
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.14
• LOG S: -3.13
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 7