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

• ChemBase编号: 750740
• 分子式: C19H29N5
• 平均质量: 327.46706
• 单一同位素质量: 327.24229595
• SMILES: n1(nnc(c1)C1CCN(CC1)C(C)C)C(c1ncccc1)C(C)C
• Canonical SMILES: CC(C(n1nnc(c1)C1CCN(CC1)C(C)C)c1ccccn1)C
• InChI: InChI=1S/C19H29N5/c1-14(2)19(17-7-5-6-10-20-17)24-13-18(21-22-24)16-8-11-23(12-9-16)15(3)4/h5-7,10,13-16,19H,8-9,11-12H2,1-4H3
• InChIKey: HJVQHECUJVQLRU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.18838383
• LogD (pH = 7.4): 1.7759739
• Log P: 3.456141
• 摩尔折射率: 108.2266 cm^3
• 极化性: 37.696552 Å^3
• 极化表面积: 46.84 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: 2.19
• LOG S: -1.15
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 5