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

• ChemBase编号: 593516
• 分子式: C23H35N5
• 平均质量: 381.5575
• 单一同位素质量: 381.28924615
• SMILES: c1(cn(nc1)C)CN(CC1CN(C2CCCCC2)CCC1)Cc1cnccc1
• Canonical SMILES: Cn1ncc(c1)CN(Cc1cccnc1)CC1CCCN(C1)C1CCCCC1
• InChI: InChI=1S/C23H35N5/c1-26-15-22(14-25-26)18-27(16-20-7-5-11-24-13-20)17-21-8-6-12-28(19-21)23-9-3-2-4-10-23/h5,7,11,13-15,21,23H,2-4,6,8-10,12,16-19H2,1H3
• InChIKey: IOJHWICWCZQJJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-cyclohexylpiperidin-3-yl)methyl][(1-methyl-1H-pyrazol-4-yl)methyl](pyridin-3-ylmethyl)amine
• IUPAC传统名: [(1-cyclohexylpiperidin-3-yl)methyl][(1-methylpyrazol-4-yl)methyl](pyridin-3-ylmethyl)amine
• 别名: 1-(1-cyclohexyl-3-piperidinyl)-N-[(1-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): -1.4018632
• LogD (pH = 7.4): 0.097267024
• Log P: 3.1775374
• 摩尔折射率: 127.1443 cm^3
• 极化性: 44.985786 Å^3
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.81
• LOG S: -2.66
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 7