3-methoxy-1-{3-[4-methyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}propan-1-one

• ChemBase编号: 564676
• 分子式: C18H31N5O2
• 平均质量: 349.47104
• 单一同位素质量: 349.24777526
• SMILES: n1(c(nnc1CN1CCCCC1)C1CN(C(=O)CCOC)CCC1)C
• Canonical SMILES: COCCC(=O)N1CCCC(C1)c1nnc(n1C)CN1CCCCC1
• InChI: InChI=1S/C18H31N5O2/c1-21-16(14-22-9-4-3-5-10-22)19-20-18(21)15-7-6-11-23(13-15)17(24)8-12-25-2/h15H,3-14H2,1-2H3
• InChIKey: BEYHKIGDFWLJOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methoxy-1-{3-[4-methyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 3-methoxy-1-{3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}propan-1-one
• 别名: 1-(3-methoxypropanoyl)-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: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.3721861
• LogD (pH = 7.4): -0.08021189
• Log P: 0.038313095
• 摩尔折射率: 99.5744 cm^3
• 极化性: 37.630573 Å^3
• 极化表面积: 63.49 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: 0.95
• LOG S: -2.56
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 6