[(1-cyclohexylpiperidin-3-yl)methyl][(6-methylpyridin-2-yl)methyl](pyridin-3-ylmethyl)amine

• ChemBase编号: 726087
• 分子式: C25H36N4
• 平均质量: 392.58014
• 单一同位素质量: 392.29399717
• SMILES: N1(CC(CN(Cc2nc(ccc2)C)Cc2cnccc2)CCC1)C1CCCCC1
• Canonical SMILES: Cc1cccc(n1)CN(Cc1cccnc1)CC1CCCN(C1)C1CCCCC1
• InChI: InChI=1S/C25H36N4/c1-21-8-5-11-24(27-21)20-28(17-22-9-6-14-26-16-22)18-23-10-7-15-29(19-23)25-12-3-2-4-13-25/h5-6,8-9,11,14,16,23,25H,2-4,7,10,12-13,15,17-20H2,1H3
• InChIKey: QWECBNVSYCSLQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-cyclohexylpiperidin-3-yl)methyl][(6-methylpyridin-2-yl)methyl](pyridin-3-ylmethyl)amine
• IUPAC传统名: [(1-cyclohexylpiperidin-3-yl)methyl][(6-methylpyridin-2-yl)methyl](pyridin-3-ylmethyl)amine
• 别名: 1-(1-cyclohexyl-3-piperidinyl)-N-[(6-methyl-2-pyridinyl)methyl]-N-(3-pyridinylmethyl)methanamine

理论计算性质

JChem

• LogD (pH = 7.4): 0.7083581
• Log P: 3.744847
• 摩尔折射率: 120.1533 cm^3
• 极化性: 47.313324 Å^3
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.33887088

Provided by Chembridge

• Log P: 3.7
• LOG S: -3.24
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 0