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

• ChemBase编号: 588488
• 分子式: C22H34N4OS
• 平均质量: 402.59656
• 单一同位素质量: 402.24533273
• SMILES: n1c(csc1CN(Cc1ccncc1)CC1CCN(CC1)CCOC)C(C)C
• Canonical SMILES: COCCN1CCC(CC1)CN(Cc1scc(n1)C(C)C)Cc1ccncc1
• InChI: InChI=1S/C22H34N4OS/c1-18(2)21-17-28-22(24-21)16-26(14-19-4-8-23-9-5-19)15-20-6-10-25(11-7-20)12-13-27-3/h4-5,8-9,17-18,20H,6-7,10-16H2,1-3H3
• InChIKey: IMEWYDKERYMWQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(2-methoxyethyl)piperidin-4-yl]methyl}({[4-(propan-2-yl)-1,3-thiazol-2-yl]methyl})(pyridin-4-ylmethyl)amine
• IUPAC传统名: [(4-isopropyl-1,3-thiazol-2-yl)methyl]({[1-(2-methoxyethyl)piperidin-4-yl]methyl})(pyridin-4-ylmethyl)amine
• 别名: 1-(4-isopropyl-1,3-thiazol-2-yl)-N-{[1-(2-methoxyethyl)-4-piperidinyl]methyl}-N-(4-pyridinylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.0009098
• LogD (pH = 7.4): 1.0428826
• Log P: 2.9687262
• 摩尔折射率: 116.6973 cm^3
• 极化性: 45.508293 Å^3
• 极化表面积: 41.49 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: 2.74
• LOG S: -1.63
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 8