methyl({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)(1,3-thiazol-2-ylmethyl)amine

• ChemBase编号: 790989
• 分子式: C17H25N3OS
• 平均质量: 319.4649
• 单一同位素质量: 319.17183344
• SMILES: n1c(scc1)CN(CC1CCN(Cc2oc(cc2)C)CC1)C
• Canonical SMILES: CN(Cc1nccs1)CC1CCN(CC1)Cc1ccc(o1)C
• InChI: InChI=1S/C17H25N3OS/c1-14-3-4-16(21-14)12-20-8-5-15(6-9-20)11-19(2)13-17-18-7-10-22-17/h3-4,7,10,15H,5-6,8-9,11-13H2,1-2H3
• InChIKey: CDNHDCZNGOVDGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)(1,3-thiazol-2-ylmethyl)amine
• IUPAC传统名: methyl({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)(1,3-thiazol-2-ylmethyl)amine
• 别名: N-methyl-1-{1-[(5-methyl-2-furyl)methyl]-4-piperidinyl}-N-(1,3-thiazol-2-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.93537
• LogD (pH = 7.4): 0.3968452
• Log P: 2.1182897
• 摩尔折射率: 91.5584 cm^3
• 极化性: 35.22035 Å^3
• 极化表面积: 32.51 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.46
• LOG S: -1.92
• 极化表面积: 32.51 Å^2
• 可自由旋转的化学键: 6