4-[4-cyclopropyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(1-methylpiperidin-4-yl)piperidine

• ChemBase编号: 544691
• 分子式: C19H30N8
• 平均质量: 370.4951
• 单一同位素质量: 370.259343
• SMILES: c1(n(c(nn1)C1CCN(C2CCN(CC2)C)CC1)C1CC1)Cn1ncnc1
• Canonical SMILES: CN1CCC(CC1)N1CCC(CC1)c1nnc(n1C1CC1)Cn1cncn1
• InChI: InChI=1S/C19H30N8/c1-24-8-6-16(7-9-24)25-10-4-15(5-11-25)19-23-22-18(27(19)17-2-3-17)12-26-14-20-13-21-26/h13-17H,2-12H2,1H3
• InChIKey: APILOJDZZRCSMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-cyclopropyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(1-methylpiperidin-4-yl)piperidine
• IUPAC传统名: 4-[4-cyclopropyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(1-methylpiperidin-4-yl)piperidine
• 别名: 4-[4-cyclopropyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1'-methyl-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -5.264065
• LogD (pH = 7.4): -2.6976428
• Log P: -0.2409586
• 摩尔折射率: 118.9721 cm^3
• 极化性: 40.043274 Å^3
• 极化表面积: 67.9 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: 6
• 质子供体: 0
• Log P: -0.13
• LOG S: -2.09
• 极化表面积: 67.9 Å^2
• 可自由旋转的化学键: 5