2-ethoxy-6-({3-[4-(piperidine-1-carbonyl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}methyl)phenol

• ChemBase编号: 690470
• 分子式: C22H31N5O3
• 平均质量: 413.51324
• 单一同位素质量: 413.24268988
• SMILES: c1(nnn(c1)C1CN(Cc2c(c(OCC)ccc2)O)CCC1)C(=O)N1CCCCC1
• Canonical SMILES: CCOc1cccc(c1O)CN1CCCC(C1)n1nnc(c1)C(=O)N1CCCCC1
• InChI: InChI=1S/C22H31N5O3/c1-2-30-20-10-6-8-17(21(20)28)14-25-11-7-9-18(15-25)27-16-19(23-24-27)22(29)26-12-4-3-5-13-26/h6,8,10,16,18,28H,2-5,7,9,11-15H2,1H3
• InChIKey: URSPQZHHHNHCCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethoxy-6-({3-[4-(piperidine-1-carbonyl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}methyl)phenol
• IUPAC传统名: 2-ethoxy-6-({3-[4-(piperidine-1-carbonyl)-1,2,3-triazol-1-yl]piperidin-1-yl}methyl)phenol
• 别名: 2-ethoxy-6-({3-[4-(1-piperidinylcarbonyl)-1H-1,2,3-triazol-1-yl]-1-piperidinyl}methyl)phenol

理论计算性质

JChem

• Acid pKa: 9.352821
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.21172504
• LogD (pH = 7.4): 1.525319
• Log P: 2.2772996
• 摩尔折射率: 126.9958 cm^3
• 极化性: 43.924763 Å^3
• 极化表面积: 83.72 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: 7
• 质子供体: 1
• Log P: 1.75
• LOG S: -4.11
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 4