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

• ChemBase编号: 526688
• 分子式: C21H38N4OS
• 平均质量: 394.61762
• 单一同位素质量: 394.27663286
• SMILES: n1c(sc(c1)CN(CC1N(CCC1)CC)CC1CCN(CC1)CCOC)C
• Canonical SMILES: COCCN1CCC(CC1)CN(Cc1cnc(s1)C)CC1CCCN1CC
• InChI: InChI=1S/C21H38N4OS/c1-4-25-9-5-6-20(25)16-24(17-21-14-22-18(2)27-21)15-19-7-10-23(11-8-19)12-13-26-3/h14,19-20H,4-13,15-17H2,1-3H3
• InChIKey: RJRNSZKUIJLNMT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -4.876765
• LogD (pH = 7.4): -1.7152127
• Log P: 2.1103878
• 摩尔折射率: 115.3254 cm^3
• 极化性: 44.9818 Å^3
• 极化表面积: 31.84 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.02
• LOG S: 0.4
• 极化表面积: 31.84 Å^2
• 可自由旋转的化学键: 8