[(1-cyclohexylpiperidin-3-yl)methyl][(1-ethyl-1H-imidazol-2-yl)methyl](pyridin-3-ylmethyl)amine

• ChemBase编号: 552440
• 分子式: C24H37N5
• 平均质量: 395.58408
• 单一同位素质量: 395.30489621
• SMILES: c1(n(ccn1)CC)CN(CC1CN(C2CCCCC2)CCC1)Cc1cnccc1
• Canonical SMILES: CCn1ccnc1CN(Cc1cccnc1)CC1CCCN(C1)C1CCCCC1
• InChI: InChI=1S/C24H37N5/c1-2-28-15-13-26-24(28)20-27(17-21-8-6-12-25-16-21)18-22-9-7-14-29(19-22)23-10-4-3-5-11-23/h6,8,12-13,15-16,22-23H,2-5,7,9-11,14,17-20H2,1H3
• InChIKey: AGYVJROKKRWGPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-cyclohexylpiperidin-3-yl)methyl][(1-ethyl-1H-imidazol-2-yl)methyl](pyridin-3-ylmethyl)amine
• IUPAC传统名: [(1-cyclohexylpiperidin-3-yl)methyl][(1-ethylimidazol-2-yl)methyl](pyridin-3-ylmethyl)amine
• 别名: 1-(1-cyclohexyl-3-piperidinyl)-N-[(1-ethyl-1H-imidazol-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): -0.7669693
• LogD (pH = 7.4): 0.21984245
• Log P: 3.2848577
• 摩尔折射率: 120.168 cm^3
• 极化性: 46.838524 Å^3
• 极化表面积: 37.19 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: 5
• 质子供体: 0
• Log P: 3.07
• LOG S: -2.37
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 7