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

• ChemBase编号: 473514
• 分子式: C18H31N5
• 平均质量: 317.47224
• 单一同位素质量: 317.25794602
• SMILES: n1(c(nnc1CN1CCCCC1)C1CN(CC2CC2)CCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCCN(C1)CC1CC1)CN1CCCCC1
• InChI: InChI=1S/C18H31N5/c1-21-17(14-22-9-3-2-4-10-22)19-20-18(21)16-6-5-11-23(13-16)12-15-7-8-15/h15-16H,2-14H2,1H3
• InChIKey: LKPIAYQAMFUPGQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.1674848
• LogD (pH = 7.4): -0.3400941
• Log P: 1.5291048
• 摩尔折射率: 96.0924 cm^3
• 极化性: 36.4342 Å^3
• 极化表面积: 37.19 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: 2.43
• LOG S: -2.58
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 5