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

• ChemBase编号: 374967
• 分子式: C22H30N6O
• 平均质量: 394.5132
• 单一同位素质量: 394.24810961
• SMILES: n1(c(nnc1C1CCN(Cc2oc(cc2)CCC)CC1)Cn1cncc1)C1CC1
• Canonical SMILES: CCCc1ccc(o1)CN1CCC(CC1)c1nnc(n1C1CC1)Cn1cncc1
• InChI: InChI=1S/C22H30N6O/c1-2-3-19-6-7-20(29-19)14-26-11-8-17(9-12-26)22-25-24-21(28(22)18-4-5-18)15-27-13-10-23-16-27/h6-7,10,13,16-18H,2-5,8-9,11-12,14-15H2,1H3
• InChIKey: ZASUORQPVYSBBK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1947126
• LogD (pH = 7.4): 1.0409235
• Log P: 2.047473
• 摩尔折射率: 114.5732 cm^3
• 极化性: 42.824802 Å^3
• 极化表面积: 64.91 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.04
• LOG S: -2.81
• 极化表面积: 64.91 Å^2
• 可自由旋转的化学键: 8