3-(4-{[4-(pyrrolidin-1-ylmethyl)-1H-1,2,3-triazol-1-yl]methyl}piperidine-1-carbonyl)phenol

• ChemBase编号: 329754
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: n1nc(cn1CC1CCN(C(=O)c2cc(O)ccc2)CC1)CN1CCCC1
• Canonical SMILES: Oc1cccc(c1)C(=O)N1CCC(CC1)Cn1nnc(c1)CN1CCCC1
• InChI: InChI=1S/C20H27N5O2/c26-19-5-3-4-17(12-19)20(27)24-10-6-16(7-11-24)13-25-15-18(21-22-25)14-23-8-1-2-9-23/h3-5,12,15-16,26H,1-2,6-11,13-14H2
• InChIKey: KBYFUVSXBFEYBX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.834057
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.1638293
• LogD (pH = 7.4): 1.405946
• Log P: 1.5595841
• 摩尔折射率: 116.0716 cm^3
• 极化性: 39.543026 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: 5
• 质子供体: 1
• Log P: 0.91
• LOG S: -2.09
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 5