4-{4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyridine

• ChemBase编号: 336274
• 分子式: C18H26N6
• 平均质量: 326.43924
• 单一同位素质量: 326.22189486
• SMILES: n1(c(nnc1C1CCN(c2ccncc2)CC1)CN1CCCC1)C
• Canonical SMILES: Cn1c(nnc1CN1CCCC1)C1CCN(CC1)c1ccncc1
• InChI: InChI=1S/C18H26N6/c1-22-17(14-23-10-2-3-11-23)20-21-18(22)15-6-12-24(13-7-15)16-4-8-19-9-5-16/h4-5,8-9,15H,2-3,6-7,10-14H2,1H3
• InChIKey: NTXWWSGDZUTEIL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0
• Log P: 1.37
• LOG S: -1.74

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.7499735
• LogD (pH = 7.4): -0.18988852
• Log P: 0.8214992
• 摩尔折射率: 98.045 cm^3
• 极化性: 36.258633 Å^3
• 极化表面积: 50.08 Å^2