2-[1-({1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidin-4-yl}methyl)-1H-1,2,3-triazol-4-yl]pyridine

• ChemBase编号: 614625
• 分子式: C18H22N6S
• 平均质量: 354.47248
• 单一同位素质量: 354.16266573
• SMILES: c1(nnn(c1)CC1CCN(Cc2sc(nc2)C)CC1)c1ncccc1
• Canonical SMILES: Cc1ncc(s1)CN1CCC(CC1)Cn1nnc(c1)c1ccccn1
• InChI: InChI=1S/C18H22N6S/c1-14-20-10-16(25-14)12-23-8-5-15(6-9-23)11-24-13-18(21-22-24)17-4-2-3-7-19-17/h2-4,7,10,13,15H,5-6,8-9,11-12H2,1H3
• InChIKey: RGTAVYNFGQRTOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-({1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidin-4-yl}methyl)-1H-1,2,3-triazol-4-yl]pyridine
• IUPAC传统名: 2-[1-({1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidin-4-yl}methyl)-1,2,3-triazol-4-yl]pyridine
• 别名: 2-[1-({1-[(2-methyl-1,3-thiazol-5-yl)methyl]-4-piperidinyl}methyl)-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): -0.3749153
• LogD (pH = 7.4): 1.3965003
• Log P: 2.3476605
• 摩尔折射率: 109.8686 cm^3
• 极化性: 39.05811 Å^3
• 极化表面积: 59.73 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: 0
• Log P: 1.76
• LOG S: -2.28
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 5