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

• ChemBase编号: 572744
• 分子式: C25H39N5
• 平均质量: 409.61066
• 单一同位素质量: 409.32054627
• SMILES: c1(c(nn(c1)CC)C)CN(CC1CN(C2CCCCC2)CCC1)Cc1cnccc1
• Canonical SMILES: CCn1cc(c(n1)C)CN(Cc1cccnc1)CC1CCCN(C1)C1CCCCC1
• InChI: InChI=1S/C25H39N5/c1-3-30-20-24(21(2)27-30)19-28(16-22-9-7-13-26-15-22)17-23-10-8-14-29(18-23)25-11-5-4-6-12-25/h7,9,13,15,20,23,25H,3-6,8,10-12,14,16-19H2,1-2H3
• InChIKey: YKUBUGLWSUXATE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-cyclohexylpiperidin-3-yl)methyl][(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl](pyridin-3-ylmethyl)amine
• IUPAC传统名: [(1-cyclohexylpiperidin-3-yl)methyl][(1-ethyl-3-methylpyrazol-4-yl)methyl](pyridin-3-ylmethyl)amine
• 别名: 1-(1-cyclohexyl-3-piperidinyl)-N-[(1-ethyl-3-methyl-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): -0.9716458
• LogD (pH = 7.4): 0.5793477
• Log P: 3.6657157
• 摩尔折射率: 136.4844 cm^3
• 极化性: 48.593834 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: 3.56
• LOG S: -3.53
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 7