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

• ChemBase编号: 644539
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: c1(nnn(c1)CC1CN(Cc2c(O)cccc2)CCC1)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1nnn(c1)CC1CCCN(C1)Cc1ccccc1O)N1CCCC1
• InChI: InChI=1S/C20H27N5O2/c26-19-8-2-1-7-17(19)14-23-9-5-6-16(12-23)13-25-15-18(21-22-25)20(27)24-10-3-4-11-24/h1-2,7-8,15-16,26H,3-6,9-14H2
• InChIKey: VTXNHVKCVUFUOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-{[4-(pyrrolidine-1-carbonyl)-1H-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)methyl]phenol
• IUPAC传统名: 2-[(3-{[4-(pyrrolidine-1-carbonyl)-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)methyl]phenol
• 别名: 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: 8.303369
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2672969
• LogD (pH = 7.4): 0.11383718
• Log P: 0.940529
• 摩尔折射率: 116.123 cm^3
• 极化性: 39.55472 Å^3
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.22
• LOG S: -3.56
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 5