1-[(2,4-dimethyl-5-{1-[1-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]-1H-imidazol-2-yl}phenyl)methyl]-4-methylpiperidine

• ChemBase编号: 422534
• 分子式: C23H32N6
• 平均质量: 392.54038
• 单一同位素质量: 392.26884505
• SMILES: c1(n(C(c2n(cnn2)C)C)ccn1)c1cc(c(cc1C)C)CN1CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)Cc1cc(c(cc1C)C)c1nccn1C(c1nncn1C)C
• InChI: InChI=1S/C23H32N6/c1-16-6-9-28(10-7-16)14-20-13-21(18(3)12-17(20)2)23-24-8-11-29(23)19(4)22-26-25-15-27(22)5/h8,11-13,15-16,19H,6-7,9-10,14H2,1-5H3
• InChIKey: KKXYFTKJHCZTEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,4-dimethyl-5-{1-[1-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]-1H-imidazol-2-yl}phenyl)methyl]-4-methylpiperidine
• IUPAC传统名: 1-[(2,4-dimethyl-5-{1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]imidazol-2-yl}phenyl)methyl]-4-methylpiperidine
• 别名: 1-(2,4-dimethyl-5-{1-[1-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]-1H-imidazol-2-yl}benzyl)-4-methylpiperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.1383115
• LogD (pH = 7.4): 1.6992313
• Log P: 3.720005
• 摩尔折射率: 130.828 cm^3
• 极化性: 45.526005 Å^3
• 极化表面积: 51.77 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: 4
• 质子供体: 0
• Log P: 3.11
• LOG S: -3.71
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 5