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

• ChemBase编号: 388849
• 分子式: C23H42N4OS
• 平均质量: 422.67078
• 单一同位素质量: 422.30793298
• SMILES: n1c(csc1CN(CC1N(CCC1)CC)CC1CCN(CC1)CCOC)C(C)C
• Canonical SMILES: COCCN1CCC(CC1)CN(Cc1scc(n1)C(C)C)CC1CCCN1CC
• InChI: InChI=1S/C23H42N4OS/c1-5-27-10-6-7-21(27)16-26(17-23-24-22(18-29-23)19(2)3)15-20-8-11-25(12-9-20)13-14-28-4/h18-21H,5-17H2,1-4H3
• InChIKey: YFXCJFMENICNIV-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}){[4-(propan-2-yl)-1,3-thiazol-2-yl]methyl}amine
• IUPAC传统名: [(1-ethylpyrrolidin-2-yl)methyl][(4-isopropyl-1,3-thiazol-2-yl)methyl]{[1-(2-methoxyethyl)piperidin-4-yl]methyl}amine
• 别名: 1-(1-ethyl-2-pyrrolidinyl)-N-[(4-isopropyl-1,3-thiazol-2-yl)methyl]-N-{[1-(2-methoxyethyl)-4-piperidinyl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.2449367
• LogD (pH = 7.4): -0.06817298
• Log P: 3.3029425
• 摩尔折射率: 124.2205 cm^3
• 极化性: 48.665478 Å^3
• 极化表面积: 31.84 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.94
• LOG S: -0.16
• 极化表面积: 31.84 Å^2
• 可自由旋转的化学键: 8