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

• ChemBase编号: 477793
• 分子式: C23H41N5
• 平均质量: 387.60514
• 单一同位素质量: 387.33619634
• SMILES: n1c([nH]cc1C)CN(CC1CN(C2CCCC2)CCC1)CCN1CCCCC1
• Canonical SMILES: Cc1c[nH]c(n1)CN(CC1CCCN(C1)C1CCCC1)CCN1CCCCC1
• InChI: InChI=1S/C23H41N5/c1-20-16-24-23(25-20)19-27(15-14-26-11-5-2-6-12-26)17-21-8-7-13-28(18-21)22-9-3-4-10-22/h16,21-22H,2-15,17-19H2,1H3,(H,24,25)
• InChIKey: BOBORDYTJAZCKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-cyclopentylpiperidin-3-yl)methyl][(4-methyl-1H-imidazol-2-yl)methyl][2-(piperidin-1-yl)ethyl]amine
• IUPAC传统名: [(1-cyclopentylpiperidin-3-yl)methyl][(4-methyl-1H-imidazol-2-yl)methyl][2-(piperidin-1-yl)ethyl]amine
• 别名: N-[(1-cyclopentylpiperidin-3-yl)methyl]-N-[(4-methyl-1H-imidazol-2-yl)methyl]-2-piperidin-1-ylethanamine

理论计算性质

JChem

• Acid pKa: 14.010703
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.3388577
• LogD (pH = 7.4): -1.79785
• Log P: 2.7533853
• 摩尔折射率: 118.2186 cm^3
• 极化性: 46.313324 Å^3
• 极化表面积: 38.4 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: 4
• 质子供体: 1
• Log P: 4.12
• LOG S: -4.54
• 极化表面积: 38.4 Å^2
• 可自由旋转的化学键: 8