2-(4-{[4-(pyrrolidin-1-ylmethyl)-1H-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)pyridine

• ChemBase编号: 829174
• 分子式: C18H26N6
• 平均质量: 326.43924
• 单一同位素质量: 326.22189486
• SMILES: n1nc(cn1CC1CCN(c2ncccc2)CC1)CN1CCCC1
• Canonical SMILES: C1CCN(C1)Cc1nnn(c1)CC1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C18H26N6/c1-2-8-19-18(5-1)23-11-6-16(7-12-23)13-24-15-17(20-21-24)14-22-9-3-4-10-22/h1-2,5,8,15-16H,3-4,6-7,9-14H2
• InChIKey: JIHSPMGXWDFRRL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.5587129
• LogD (pH = 7.4): 1.867443
• Log P: 2.2042084
• 摩尔折射率: 107.8041 cm^3
• 极化性: 36.336655 Å^3
• 极化表面积: 50.08 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: 4
• 质子供体: 0
• Log P: 1.79
• LOG S: -2.1
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 5