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

• ChemBase编号: 648911
• 分子式: C20H31N3OS
• 平均质量: 361.54464
• 单一同位素质量: 361.21878363
• SMILES: n1c(csc1CN(CC1CCN(Cc2oc(cc2)C)CC1)C)C(C)C
• Canonical SMILES: CN(Cc1scc(n1)C(C)C)CC1CCN(CC1)Cc1ccc(o1)C
• InChI: InChI=1S/C20H31N3OS/c1-15(2)19-14-25-20(21-19)13-22(4)11-17-7-9-23(10-8-17)12-18-6-5-16(3)24-18/h5-6,14-15,17H,7-13H2,1-4H3
• InChIKey: HDXATWMJUYDYKB-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){[4-(propan-2-yl)-1,3-thiazol-2-yl]methyl}amine
• IUPAC传统名: [(4-isopropyl-1,3-thiazol-2-yl)methyl](methyl)({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)amine
• 别名: 1-(4-isopropyl-1,3-thiazol-2-yl)-N-methyl-N-({1-[(5-methyl-2-furyl)methyl]-4-piperidinyl}methyl)methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.0939302
• LogD (pH = 7.4): 1.3802311
• Log P: 3.4931822
• 摩尔折射率: 105.3513 cm^3
• 极化性: 40.660423 Å^3
• 极化表面积: 32.51 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.89
• LOG S: -3.33
• 极化表面积: 32.51 Å^2
• 可自由旋转的化学键: 6