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

• ChemBase编号: 673938
• 分子式: C21H28N4OS
• 平均质量: 384.53822
• 单一同位素质量: 384.19838254
• SMILES: n1(c2nccs2)c(CN(CC2CCN(Cc3oc(cc3)C)CC2)C)ccc1
• Canonical SMILES: CN(Cc1cccn1c1nccs1)CC1CCN(CC1)Cc1ccc(o1)C
• InChI: InChI=1S/C21H28N4OS/c1-17-5-6-20(26-17)16-24-11-7-18(8-12-24)14-23(2)15-19-4-3-10-25(19)21-22-9-13-27-21/h3-6,9-10,13,18H,7-8,11-12,14-16H2,1-2H3
• InChIKey: HRBKZBOAHXKRGI-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-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}amine
• IUPAC传统名: methyl({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl){[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl}amine
• 别名: N-methyl-1-{1-[(5-methyl-2-furyl)methyl]-4-piperidinyl}-N-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}methanamine

理论计算性质

Provided by Chembridge

• 极化表面积: 37.44 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 0
• Log P: 3.67
• LOG S: -2.59

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.7690425
• LogD (pH = 7.4): 0.2811653
• Log P: 3.610893
• 摩尔折射率: 121.3346 cm^3
• 极化性: 42.53049 Å^3
• 极化表面积: 37.44 Å^2