[(1-cyclohexylpiperidin-3-yl)methyl]({[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]methyl})(pyridin-3-ylmethyl)amine

• ChemBase编号: 621176
• 分子式: C27H43N5
• 平均质量: 437.66382
• 单一同位素质量: 437.3518464
• SMILES: c1(c(n(nc1C)C(C)C)C)CN(CC1CN(C2CCCCC2)CCC1)Cc1cnccc1
• Canonical SMILES: CC(n1nc(c(c1C)CN(Cc1cccnc1)CC1CCCN(C1)C1CCCCC1)C)C
• InChI: InChI=1S/C27H43N5/c1-21(2)32-23(4)27(22(3)29-32)20-30(17-24-10-8-14-28-16-24)18-25-11-9-15-31(19-25)26-12-6-5-7-13-26/h8,10,14,16,21,25-26H,5-7,9,11-13,15,17-20H2,1-4H3
• InChIKey: VPZRVDMREKTMJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-cyclohexylpiperidin-3-yl)methyl]({[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]methyl})(pyridin-3-ylmethyl)amine
• IUPAC传统名: [(1-cyclohexylpiperidin-3-yl)methyl][(1-isopropyl-3,5-dimethylpyrazol-4-yl)methyl](pyridin-3-ylmethyl)amine
• 别名: 1-(1-cyclohexyl-3-piperidinyl)-N-[(1-isopropyl-3,5-dimethyl-1H-pyrazol-4-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): -0.4516267
• LogD (pH = 7.4): 1.1740553
• Log P: 4.281852
• 摩尔折射率: 146.0529 cm^3
• 极化性: 52.203598 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: 4.09
• LOG S: -3.98
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 7