[(1-cyclopentylpiperidin-3-yl)methyl][(1-methyl-1H-pyrazol-4-yl)methyl][2-(piperidin-1-yl)ethyl]amine

• ChemBase编号: 553676
• 分子式: C23H41N5
• 平均质量: 387.60514
• 单一同位素质量: 387.33619634
• SMILES: c1(cn(nc1)C)CN(CC1CN(C2CCCC2)CCC1)CCN1CCCCC1
• Canonical SMILES: Cn1ncc(c1)CN(CC1CCCN(C1)C1CCCC1)CCN1CCCCC1
• InChI: InChI=1S/C23H41N5/c1-25-17-22(16-24-25)19-27(15-14-26-11-5-2-6-12-26)18-21-8-7-13-28(20-21)23-9-3-4-10-23/h16-17,21,23H,2-15,18-20H2,1H3
• InChIKey: SRKUVUXTFZJBJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-cyclopentylpiperidin-3-yl)methyl][(1-methyl-1H-pyrazol-4-yl)methyl][2-(piperidin-1-yl)ethyl]amine
• IUPAC传统名: [(1-cyclopentylpiperidin-3-yl)methyl][(1-methylpyrazol-4-yl)methyl][2-(piperidin-1-yl)ethyl]amine
• 别名: N-[(1-cyclopentyl-3-piperidinyl)methyl]-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-2-(1-piperidinyl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.633724
• LogD (pH = 7.4): -1.4764884
• Log P: 3.0951788
• 摩尔折射率: 130.2487 cm^3
• 极化性: 46.300552 Å^3
• 极化表面积: 27.54 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: 3.63
• LOG S: -1.97
• 极化表面积: 27.54 Å^2
• 可自由旋转的化学键: 8