[(1-cyclohexylpiperidin-3-yl)methyl](pyridin-3-ylmethyl)amine; sulfuric acid

• ChemBase编号: 15811
• 分子式: C18H31N3O4S
• 平均质量: 385.52144
• 单一同位素质量: 385.20352749
• SMILES: C1C(CN(CC1)C1CCCCC1)CNCc1cnccc1.O=S(=O)(O)O
• Canonical SMILES: C1CCC(CC1)N1CCCC(C1)CNCc1cccnc1.OS(=O)(=O)O
• InChI: InChI=1S/C18H29N3.H2O4S/c1-2-8-18(9-3-1)21-11-5-7-17(15-21)14-20-13-16-6-4-10-19-12-16;1-5(2,3)4/h4,6,10,12,17-18,20H,1-3,5,7-9,11,13-15H2;(H2,1,2,3,4)
• InChIKey: XNFKYZNHUXUSTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-cyclohexylpiperidin-3-yl)methyl](pyridin-3-ylmethyl)amine; sulfuric acid
• IUPAC传统名: [(1-cyclohexylpiperidin-3-yl)methyl](pyridin-3-ylmethyl)amine; sulfuric acid
• 别名: [(1-Cyclohexylpiperidin-3-yl)methyl]-(pyridin-3-ylmethyl)amine sulfate

登记号

• MDL号: MFCD06800484
• PubChem SID: 160979118
• PubChem CID: 45075061

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.1281044
• LogD (pH = 7.4): -1.0704849
• Log P: 2.6421564
• 摩尔折射率: 88.3336 cm^3
• 极化性: 35.001266 Å^3
• 极化表面积: 28.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false