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

• ChemBase编号: 431664
• 分子式: C23H35N5
• 平均质量: 381.5575
• 单一同位素质量: 381.28924615
• SMILES: c1(cn(nc1)CC)CN(Cc1cnccc1)CC1CCN(CC1)C1CCCC1
• Canonical SMILES: CCn1ncc(c1)CN(Cc1cccnc1)CC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C23H35N5/c1-2-28-19-22(15-25-28)18-26(17-21-6-5-11-24-14-21)16-20-9-12-27(13-10-20)23-7-3-4-8-23/h5-6,11,14-15,19-20,23H,2-4,7-10,12-13,16-18H2,1H3
• InChIKey: PFKDAAFOLWXVBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-cyclopentylpiperidin-4-yl)methyl][(1-ethyl-1H-pyrazol-4-yl)methyl](pyridin-3-ylmethyl)amine
• IUPAC传统名: [(1-cyclopentylpiperidin-4-yl)methyl][(1-ethylpyrazol-4-yl)methyl](pyridin-3-ylmethyl)amine
• 别名: 1-(1-cyclopentyl-4-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): -2.797092
• LogD (pH = 7.4): -0.30449134
• Log P: 3.04822
• 摩尔折射率: 127.3907 cm^3
• 极化性: 44.985626 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: 2.78
• LOG S: -2.57
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 7