4-[4-methyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-[(1-propyl-1H-imidazol-2-yl)methyl]piperidine

• ChemBase编号: 471882
• 分子式: C21H35N7
• 平均质量: 385.5495
• 单一同位素质量: 385.29539416
• SMILES: n1(c(nnc1C1CCN(Cc2n(ccn2)CCC)CC1)CN1CCCCC1)C
• Canonical SMILES: CCCn1ccnc1CN1CCC(CC1)c1nnc(n1C)CN1CCCCC1
• InChI: InChI=1S/C21H35N7/c1-3-10-28-15-9-22-19(28)16-27-13-7-18(8-14-27)21-24-23-20(25(21)2)17-26-11-5-4-6-12-26/h9,15,18H,3-8,10-14,16-17H2,1-2H3
• InChIKey: KRKNZVGFEAHTFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-methyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-[(1-propyl-1H-imidazol-2-yl)methyl]piperidine
• IUPAC传统名: 4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-[(1-propylimidazol-2-yl)methyl]piperidine
• 别名: 4-[4-methyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-[(1-propyl-1H-imidazol-2-yl)methyl]piperidine

理论计算性质

JChem

• LogD (pH = 7.4): 1.0748324
• Log P: 1.374796
• 摩尔折射率: 115.3681 cm^3
• 极化性: 43.488197 Å^3
• 极化表面积: 55.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.5584527

Provided by Chembridge

• Log P: 2.34
• LOG S: -3.0
• 极化表面积: 55.01 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 0