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

• ChemBase编号: 447620
• 分子式: C22H33N5
• 平均质量: 367.53092
• 单一同位素质量: 367.27359608
• SMILES: c1(cn(nc1)C)CN(Cc1cnccc1)CC1CCN(CC1)C1CCCC1
• Canonical SMILES: Cn1ncc(c1)CN(Cc1cccnc1)CC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C22H33N5/c1-25-15-21(14-24-25)18-26(17-20-5-4-10-23-13-20)16-19-8-11-27(12-9-19)22-6-2-3-7-22/h4-5,10,13-15,19,22H,2-3,6-9,11-12,16-18H2,1H3
• InChIKey: ZUUXVOSSCLQJJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-cyclopentylpiperidin-4-yl)methyl][(1-methyl-1H-pyrazol-4-yl)methyl](pyridin-3-ylmethyl)amine
• IUPAC传统名: [(1-cyclopentylpiperidin-4-yl)methyl][(1-methylpyrazol-4-yl)methyl](pyridin-3-ylmethyl)amine
• 别名: 1-(1-cyclopentyl-4-piperidinyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-N-(3-pyridinylmethyl)methanamine

理论计算性质

JChem

• 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
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.156815
• LogD (pH = 7.4): -0.6637213
• Log P: 2.691412
• 摩尔折射率: 122.6421 cm^3
• 极化性: 43.14073 Å^3

Provided by Chembridge

• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 0
• Log P: 2.25
• LOG S: -2.15