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

• ChemBase编号: 547995
• 分子式: C24H37N5
• 平均质量: 395.58408
• 单一同位素质量: 395.30489621
• SMILES: c1(c(nn(c1)CC)C)CN(Cc1cnccc1)CC1CCN(CC1)C1CCCC1
• Canonical SMILES: CCn1cc(c(n1)C)CN(Cc1cccnc1)CC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C24H37N5/c1-3-29-19-23(20(2)26-29)18-27(17-22-7-6-12-25-15-22)16-21-10-13-28(14-11-21)24-8-4-5-9-24/h6-7,12,15,19,21,24H,3-5,8-11,13-14,16-18H2,1-2H3
• InChIKey: JJTCTBXUFSYMMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-cyclopentylpiperidin-4-yl)methyl][(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl](pyridin-3-ylmethyl)amine
• IUPAC传统名: [(1-cyclopentylpiperidin-4-yl)methyl][(1-ethyl-3-methylpyrazol-4-yl)methyl](pyridin-3-ylmethyl)amine
• 别名: 1-(1-cyclopentyl-4-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): -2.725229
• LogD (pH = 7.4): -0.22357146
• Log P: 3.1795902
• 摩尔折射率: 131.9822 cm^3
• 极化性: 46.748592 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: 3.0
• LOG S: -3.83
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 7