[(1-cyclohexylpiperidin-3-yl)methyl]({[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl})(pyridin-3-ylmethyl)amine

• ChemBase编号: 439421
• 分子式: C25H39N5
• 平均质量: 409.61066
• 单一同位素质量: 409.32054627
• SMILES: n1(ncc(c1)CN(CC1CN(C2CCCCC2)CCC1)Cc1cnccc1)C(C)C
• Canonical SMILES: CC(n1ncc(c1)CN(Cc1cccnc1)CC1CCCN(C1)C1CCCCC1)C
• InChI: InChI=1S/C25H39N5/c1-21(2)30-20-24(15-27-30)18-28(16-22-8-6-12-26-14-22)17-23-9-7-13-29(19-23)25-10-4-3-5-11-25/h6,8,12,14-15,20-21,23,25H,3-5,7,9-11,13,16-19H2,1-2H3
• InChIKey: NRMTUZVNXHHWJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-cyclohexylpiperidin-3-yl)methyl]({[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl})(pyridin-3-ylmethyl)amine
• IUPAC传统名: [(1-cyclohexylpiperidin-3-yl)methyl][(1-isopropylpyrazol-4-yl)methyl](pyridin-3-ylmethyl)amine
• 别名: 1-(1-cyclohexyl-3-piperidinyl)-N-[(1-isopropyl-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): -0.6227101
• LogD (pH = 7.4): 0.8717622
• Log P: 3.9509203
• 摩尔折射率: 136.3117 cm^3
• 极化性: 48.676003 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: 3.65
• LOG S: -3.08
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 7