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

• ChemBase编号: 682475
• 分子式: C21H29N5O3
• 平均质量: 399.48666
• 单一同位素质量: 399.22703981
• SMILES: c1(nnn(c1)CC1CN(Cc2c(ccc(c2)OC)O)CCC1)C(=O)N1CCCC1
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC(C1)Cn1nnc(c1)C(=O)N1CCCC1)O
• InChI: InChI=1S/C21H29N5O3/c1-29-18-6-7-20(27)17(11-18)14-24-8-4-5-16(12-24)13-26-15-19(22-23-26)21(28)25-9-2-3-10-25/h6-7,11,15-16,27H,2-5,8-10,12-14H2,1H3
• InChIKey: ASXYVFGPFWLIAO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.594803
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.3475523
• LogD (pH = 7.4): 0.17655602
• Log P: 1.189294
• 摩尔折射率: 122.5862 cm^3
• 极化性: 42.086258 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: 1.32
• LOG S: -3.38
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 5