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

• ChemBase编号: 357021
• 分子式: C24H37N5
• 平均质量: 395.58408
• 单一同位素质量: 395.30489621
• SMILES: n1(ncc(c1)CN(Cc1cnccc1)CC1CCN(CC1)C1CCCC1)C(C)C
• Canonical SMILES: CC(n1ncc(c1)CN(Cc1cccnc1)CC1CCN(CC1)C1CCCC1)C
• InChI: InChI=1S/C24H37N5/c1-20(2)29-19-23(15-26-29)18-27(17-22-6-5-11-25-14-22)16-21-9-12-28(13-10-21)24-7-3-4-8-24/h5-6,11,14-15,19-21,24H,3-4,7-10,12-13,16-18H2,1-2H3
• InChIKey: PCGHWCNZBXDFSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-cyclopentylpiperidin-4-yl)methyl]({[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl})(pyridin-3-ylmethyl)amine
• IUPAC传统名: [(1-cyclopentylpiperidin-4-yl)methyl][(1-isopropylpyrazol-4-yl)methyl](pyridin-3-ylmethyl)amine
• 别名: 1-(1-cyclopentyl-4-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): -2.377599
• LogD (pH = 7.4): 0.114502415
• Log P: 3.464795
• 摩尔折射率: 131.8095 cm^3
• 极化性: 46.83067 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: 3.09
• LOG S: -2.98
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 7