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

• ChemBase编号: 614351
• 分子式: C24H37N5
• 平均质量: 395.58408
• 单一同位素质量: 395.30489621
• SMILES: c1(cn(nc1)CC)CN(CC1CN(C2CCCCC2)CCC1)Cc1cnccc1
• Canonical SMILES: CCn1ncc(c1)CN(Cc1cccnc1)CC1CCCN(C1)C1CCCCC1
• InChI: InChI=1S/C24H37N5/c1-2-29-20-23(15-26-29)18-27(16-21-8-6-12-25-14-21)17-22-9-7-13-28(19-22)24-10-4-3-5-11-24/h6,8,12,14-15,20,22,24H,2-5,7,9-11,13,16-19H2,1H3
• InChIKey: YXSPXTYIPQIFOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-cyclohexylpiperidin-3-yl)methyl][(1-ethyl-1H-pyrazol-4-yl)methyl](pyridin-3-ylmethyl)amine
• IUPAC传统名: [(1-cyclohexylpiperidin-3-yl)methyl][(1-ethylpyrazol-4-yl)methyl](pyridin-3-ylmethyl)amine
• 别名: 1-(1-cyclohexyl-3-piperidinyl)-N-[(1-ethyl-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): -1.0421699
• LogD (pH = 7.4): 0.4546321
• Log P: 3.5343454
• 摩尔折射率: 131.8929 cm^3
• 极化性: 46.83083 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: 3.34
• LOG S: -3.07
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 7