methyl({5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)amine

• ChemBase编号: 610339
• 分子式: C21H29N5O2S
• 平均质量: 415.55226
• 单一同位素质量: 415.20419619
• SMILES: c1(n(cnn1)C)Sc1oc(cc1)CN(CC1CCN(Cc2oc(cc2)C)CC1)C
• Canonical SMILES: CN(Cc1ccc(o1)Sc1nncn1C)CC1CCN(CC1)Cc1ccc(o1)C
• InChI: InChI=1S/C21H29N5O2S/c1-16-4-5-19(27-16)14-26-10-8-17(9-11-26)12-24(2)13-18-6-7-20(28-18)29-21-23-22-15-25(21)3/h4-7,15,17H,8-14H2,1-3H3
• InChIKey: RRGKHEBQSOEDAJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.6217687
• LogD (pH = 7.4): -0.2898097
• Log P: 2.553622
• 摩尔折射率: 118.8923 cm^3
• 极化性: 44.678246 Å^3
• 极化表面积: 63.47 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.53
• LOG S: -3.65
• 极化表面积: 63.47 Å^2
• 可自由旋转的化学键: 8