[(1-methylpiperidin-4-yl)methyl](2-phenylethyl){[4-(propan-2-yl)-1,3-thiazol-2-yl]methyl}amine

• ChemBase编号: 585283
• 分子式: C22H33N3S
• 平均质量: 371.58252
• 单一同位素质量: 371.23951907
• SMILES: n1c(csc1CN(CC1CCN(CC1)C)CCc1ccccc1)C(C)C
• Canonical SMILES: CN1CCC(CC1)CN(Cc1scc(n1)C(C)C)CCc1ccccc1
• InChI: InChI=1S/C22H33N3S/c1-18(2)21-17-26-22(23-21)16-25(14-11-19-7-5-4-6-8-19)15-20-9-12-24(3)13-10-20/h4-8,17-18,20H,9-16H2,1-3H3
• InChIKey: GMIKMLKPVKAQAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-methylpiperidin-4-yl)methyl](2-phenylethyl){[4-(propan-2-yl)-1,3-thiazol-2-yl]methyl}amine
• IUPAC传统名: [(4-isopropyl-1,3-thiazol-2-yl)methyl][(1-methylpiperidin-4-yl)methyl](2-phenylethyl)amine
• 别名: N-[(4-isopropyl-1,3-thiazol-2-yl)methyl]-N-[(1-methyl-4-piperidinyl)methyl]-2-phenylethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.4923567
• LogD (pH = 7.4): 1.696445
• Log P: 4.522035
• 摩尔折射率: 112.5657 cm^3
• 极化性: 43.823627 Å^3
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.35
• LOG S: -3.21
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 7