[(1-cyclopentylpiperidin-4-yl)methyl][(1-methyl-1H-imidazol-2-yl)methyl](pyridin-3-ylmethyl)amine

• ChemBase编号: 461655
• 分子式: C22H33N5
• 平均质量: 367.53092
• 单一同位素质量: 367.27359608
• SMILES: c1(n(ccn1)C)CN(Cc1cnccc1)CC1CCN(CC1)C1CCCC1
• Canonical SMILES: Cn1ccnc1CN(Cc1cccnc1)CC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C22H33N5/c1-25-14-11-24-22(25)18-26(17-20-5-4-10-23-15-20)16-19-8-12-27(13-9-19)21-6-2-3-7-21/h4-5,10-11,14-15,19,21H,2-3,6-9,12-13,16-18H2,1H3
• InChIKey: JFPRUOUHSJGIDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-cyclopentylpiperidin-4-yl)methyl][(1-methyl-1H-imidazol-2-yl)methyl](pyridin-3-ylmethyl)amine
• IUPAC传统名: [(1-cyclopentylpiperidin-4-yl)methyl][(1-methylimidazol-2-yl)methyl](pyridin-3-ylmethyl)amine
• 别名: 1-(1-cyclopentyl-4-piperidinyl)-N-[(1-methyl-1H-imidazol-2-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): -2.3220377
• LogD (pH = 7.4): -0.40203562
• Log P: 2.4419246
• 摩尔折射率: 110.9172 cm^3
• 极化性: 43.14847 Å^3
• 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.98
• LOG S: -2.09
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 7