4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-[(5-methylfuran-2-yl)methyl]piperidine

• ChemBase编号: 449750
• 分子式: C20H31N5O
• 平均质量: 357.49304
• 单一同位素质量: 357.25286064
• SMILES: n1(c(nnc1C1CCN(Cc2oc(cc2)C)CC1)CN1CCCC1)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)Cc1ccc(o1)C)CN1CCCC1
• InChI: InChI=1S/C20H31N5O/c1-3-25-19(15-23-10-4-5-11-23)21-22-20(25)17-8-12-24(13-9-17)14-18-7-6-16(2)26-18/h6-7,17H,3-5,8-15H2,1-2H3
• InChIKey: KPOMRCIPJQOPHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-[(5-methylfuran-2-yl)methyl]piperidine
• IUPAC传统名: 4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-[(5-methylfuran-2-yl)methyl]piperidine
• 别名: 4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-[(5-methyl-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): -2.8386517
• LogD (pH = 7.4): 0.34442967
• Log P: 1.4891405
• 摩尔折射率: 106.6052 cm^3
• 极化性: 39.85849 Å^3
• 极化表面积: 50.33 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.5
• LOG S: -2.93
• 极化表面积: 50.33 Å^2
• 可自由旋转的化学键: 6