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

• ChemBase编号: 578339
• 分子式: C21H29N5O3
• 平均质量: 399.48666
• 单一同位素质量: 399.22703981
• SMILES: c1(nnn(c1)C1CN(Cc2c(c(OC)ccc2)O)CCC1)C(=O)N1CCCCC1
• Canonical SMILES: COc1cccc(c1O)CN1CCCC(C1)n1nnc(c1)C(=O)N1CCCCC1
• InChI: InChI=1S/C21H29N5O3/c1-29-19-9-5-7-16(20(19)27)13-24-10-6-8-17(14-24)26-15-18(22-23-26)21(28)25-11-3-2-4-12-25/h5,7,9,15,17,27H,2-4,6,8,10-14H2,1H3
• InChIKey: RJYYZHNSGOWQEE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 7
• 质子供体: 1
• Log P: 1.22
• LOG S: -3.51
• 极化表面积: 83.72 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 9.362343
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.570365
• LogD (pH = 7.4): 1.1667442
• Log P: 1.9255631
• 摩尔折射率: 122.2472 cm^3
• 极化性: 42.08844 Å^3
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 5