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

• ChemBase编号: 346690
• 分子式: C19H29N5OS
• 平均质量: 375.53146
• 单一同位素质量: 375.20928157
• SMILES: n1(c(nnc1C1CCN(Cc2sc(cc2)C)CC1)CN1CCOCC1)C
• Canonical SMILES: Cc1ccc(s1)CN1CCC(CC1)c1nnc(n1C)CN1CCOCC1
• InChI: InChI=1S/C19H29N5OS/c1-15-3-4-17(26-15)13-23-7-5-16(6-8-23)19-21-20-18(22(19)2)14-24-9-11-25-12-10-24/h3-4,16H,5-14H2,1-2H3
• InChIKey: BHDFZYLKZLUBFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-methyl-5-{1-[(5-methylthiophen-2-yl)methyl]piperidin-4-yl}-4H-1,2,4-triazol-3-yl)methyl]morpholine
• IUPAC传统名: 4-[(4-methyl-5-{1-[(5-methylthiophen-2-yl)methyl]piperidin-4-yl}-1,2,4-triazol-3-yl)methyl]morpholine
• 别名: 4-[(4-methyl-5-{1-[(5-methyl-2-thienyl)methyl]piperidin-4-yl}-4H-1,2,4-triazol-3-yl)methyl]morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.4157321
• LogD (pH = 7.4): 0.28997266
• Log P: 1.8069688
• 摩尔折射率: 107.7957 cm^3
• 极化性: 40.501656 Å^3
• 极化表面积: 46.42 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: 1.74
• LOG S: -2.42
• 极化表面积: 46.42 Å^2
• 可自由旋转的化学键: 5