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

• ChemBase编号: 710584
• 分子式: C25H38N4S
• 平均质量: 426.66102
• 单一同位素质量: 426.28171824
• SMILES: n1c(csc1CN(CC1CN(C2CCCCC2)CCC1)Cc1cnccc1)C(C)C
• Canonical SMILES: CC(c1csc(n1)CN(Cc1cccnc1)CC1CCCN(C1)C1CCCCC1)C
• InChI: InChI=1S/C25H38N4S/c1-20(2)24-19-30-25(27-24)18-28(15-21-8-6-12-26-14-21)16-22-9-7-13-29(17-22)23-10-4-3-5-11-23/h6,8,12,14,19-20,22-23H,3-5,7,9-11,13,15-18H2,1-2H3
• InChIKey: DUWCOAFKRHFXIQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9204687
• LogD (pH = 7.4): 1.8773453
• Log P: 4.8565288
• 摩尔折射率: 126.5692 cm^3
• 极化性: 49.625816 Å^3
• 极化表面积: 32.26 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: 4
• 质子供体: 0
• Log P: 4.47
• LOG S: -3.06
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 7