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

• ChemBase编号: 377054
• 分子式: C18H31N5
• 平均质量: 317.47224
• 单一同位素质量: 317.25794602
• SMILES: n1(c(nnc1C1CCN(CC2CC2)CC1)CN1CCCCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)CC1CC1)CN1CCCCC1
• InChI: InChI=1S/C18H31N5/c1-21-17(14-22-9-3-2-4-10-22)19-20-18(21)16-7-11-23(12-8-16)13-15-5-6-15/h15-16H,2-14H2,1H3
• InChIKey: QGGKXSDGMMDOSH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.361158
• LogD (pH = 7.4): -0.55619323
• Log P: 1.3731974
• 摩尔折射率: 96.2464 cm^3
• 极化性: 36.4345 Å^3
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 5

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.38
• LOG S: -2.54
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 5