2-{1-[1-(2-methyloxane-2-carbonyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}pyridine

• ChemBase编号: 630304
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: n1nc(cn1C1CCN(C(=O)C2(OCCCC2)C)CC1)c1ncccc1
• Canonical SMILES: O=C(C1(C)CCCCO1)N1CCC(CC1)n1nnc(c1)c1ccccn1
• InChI: InChI=1S/C19H25N5O2/c1-19(9-3-5-13-26-19)18(25)23-11-7-15(8-12-23)24-14-17(21-22-24)16-6-2-4-10-20-16/h2,4,6,10,14-15H,3,5,7-9,11-13H2,1H3
• InChIKey: DPMUBKXBOAMOBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[1-(2-methyloxane-2-carbonyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}pyridine
• IUPAC传统名: 2-{1-[1-(2-methyloxane-2-carbonyl)piperidin-4-yl]-1,2,3-triazol-4-yl}pyridine
• 别名: 2-(1-{1-[(2-methyltetrahydro-2H-pyran-2-yl)carbonyl]-4-piperidinyl}-1H-1,2,3-triazol-4-yl)pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.796144
• LogD (pH = 7.4): 1.7961508
• Log P: 1.7961508
• 摩尔折射率: 108.33 cm^3
• 极化性: 38.865345 Å^3
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.97
• LOG S: -2.62
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 3