N-[4-({[(1-cyclohexylpiperidin-3-yl)methyl](pyridin-3-ylmethyl)amino}methyl)phenyl]acetamide

• ChemBase编号: 385896
• 分子式: C27H38N4O
• 平均质量: 434.61682
• 单一同位素质量: 434.30456186
• SMILES: N1(CC(CN(Cc2cnccc2)Cc2ccc(NC(=O)C)cc2)CCC1)C1CCCCC1
• Canonical SMILES: CC(=O)Nc1ccc(cc1)CN(Cc1cccnc1)CC1CCCN(C1)C1CCCCC1
• InChI: InChI=1S/C27H38N4O/c1-22(32)29-26-13-11-23(12-14-26)18-30(19-24-7-5-15-28-17-24)20-25-8-6-16-31(21-25)27-9-3-2-4-10-27/h5,7,11-15,17,25,27H,2-4,6,8-10,16,18-21H2,1H3,(H,29,32)
• InChIKey: CYHHJKJBSWMOQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-({[(1-cyclohexylpiperidin-3-yl)methyl](pyridin-3-ylmethyl)amino}methyl)phenyl]acetamide
• IUPAC传统名: N-[4-({[(1-cyclohexylpiperidin-3-yl)methyl](pyridin-3-ylmethyl)amino}methyl)phenyl]acetamide
• 别名: N-(4-{[[(1-cyclohexyl-3-piperidinyl)methyl](3-pyridinylmethyl)amino]methyl}phenyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.355164
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1754223
• LogD (pH = 7.4): 0.7241639
• Log P: 3.9873877
• 摩尔折射率: 133.1039 cm^3
• 极化性: 51.30551 Å^3
• 极化表面积: 48.47 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: 1
• Log P: 3.71
• LOG S: -4.24
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 8