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

• ChemBase编号: 355168
• 分子式: C28H37N5
• 平均质量: 443.62688
• 单一同位素质量: 443.30489621
• SMILES: c1(c(n[nH]c1)c1ccccc1)CN(CC1CN(C2CCCCC2)CCC1)Cc1cnccc1
• Canonical SMILES: C1CCC(CC1)N1CCCC(C1)CN(Cc1c[nH]nc1c1ccccc1)Cc1cccnc1
• InChI: InChI=1S/C28H37N5/c1-3-11-25(12-4-1)28-26(18-30-31-28)22-32(19-23-9-7-15-29-17-23)20-24-10-8-16-33(21-24)27-13-5-2-6-14-27/h1,3-4,7,9,11-12,15,17-18,24,27H,2,5-6,8,10,13-14,16,19-22H2,(H,30,31)
• InChIKey: CFNUTPLAOWDDDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-cyclohexylpiperidin-3-yl)methyl][(3-phenyl-1H-pyrazol-4-yl)methyl](pyridin-3-ylmethyl)amine
• IUPAC传统名: [(1-cyclohexylpiperidin-3-yl)methyl][(3-phenyl-1H-pyrazol-4-yl)methyl](pyridin-3-ylmethyl)amine
• 别名: 1-(1-cyclohexyl-3-piperidinyl)-N-[(3-phenyl-1H-pyrazol-4-yl)methyl]-N-(3-pyridinylmethyl)methanamine

理论计算性质

JChem

• Acid pKa: 14.475393
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.10871612
• LogD (pH = 7.4): 1.8546652
• Log P: 5.086937
• 摩尔折射率: 136.6925 cm^3
• 极化性: 54.253063 Å^3
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.76
• LOG S: -3.81
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 8