({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)(methyl)[(4-methyl-1H-imidazol-5-yl)methyl]amine

• ChemBase编号: 409248
• 分子式: C20H29ClN4
• 平均质量: 360.92406
• 单一同位素质量: 360.20807463
• SMILES: c1(c(nc[nH]1)C)CN(CC1CN(CCc2ccc(Cl)cc2)CCC1)C
• Canonical SMILES: CN(Cc1[nH]cnc1C)CC1CCCN(C1)CCc1ccc(cc1)Cl
• InChI: InChI=1S/C20H29ClN4/c1-16-20(23-15-22-16)14-24(2)12-18-4-3-10-25(13-18)11-9-17-5-7-19(21)8-6-17/h5-8,15,18H,3-4,9-14H2,1-2H3,(H,22,23)
• InChIKey: DKHCPVUGZSMKND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)(methyl)[(4-methyl-1H-imidazol-5-yl)methyl]amine
• IUPAC传统名: ({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)(methyl)[(5-methyl-3H-imidazol-4-yl)methyl]amine
• 别名: ({1-[2-(4-chlorophenyl)ethyl]-3-piperidinyl}methyl)methyl[(4-methyl-1H-imidazol-5-yl)methyl]amine

理论计算性质

JChem

• Acid pKa: 14.05595
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.0505297
• LogD (pH = 7.4): 0.46210325
• Log P: 2.9936864
• 摩尔折射率: 106.3672 cm^3
• 极化性: 41.025307 Å^3
• 极化表面积: 35.16 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: 3
• 质子供体: 1
• Log P: 3.34
• LOG S: -3.57
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 7