[(1-cyclohexylpiperidin-3-yl)methyl][(1-phenyl-1H-pyrazol-4-yl)methyl](pyridin-3-ylmethyl)amine

• ChemBase编号: 758568
• 分子式: C28H37N5
• 平均质量: 443.62688
• 单一同位素质量: 443.30489621
• SMILES: n1(ncc(c1)CN(CC1CN(C2CCCCC2)CCC1)Cc1cnccc1)c1ccccc1
• Canonical SMILES: c1ccc(cn1)CN(Cc1cnn(c1)c1ccccc1)CC1CCCN(C1)C1CCCCC1
• InChI: InChI=1S/C28H37N5/c1-3-11-27(12-4-1)32-16-8-10-25(22-32)20-31(19-24-9-7-15-29-17-24)21-26-18-30-33(23-26)28-13-5-2-6-14-28/h2,5-7,9,13-15,17-18,23,25,27H,1,3-4,8,10-12,16,19-22H2
• InChIKey: OMTSSEJSSUJRNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-cyclohexylpiperidin-3-yl)methyl][(1-phenyl-1H-pyrazol-4-yl)methyl](pyridin-3-ylmethyl)amine
• IUPAC传统名: [(1-cyclohexylpiperidin-3-yl)methyl][(1-phenylpyrazol-4-yl)methyl](pyridin-3-ylmethyl)amine
• 别名: 1-(1-cyclohexyl-3-piperidinyl)-N-[(1-phenyl-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): 0.2994349
• LogD (pH = 7.4): 1.7635776
• Log P: 4.835496
• 摩尔折射率: 136.6026 cm^3
• 极化性: 53.546566 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: 4.92
• LOG S: -4.36
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 8