2-({[(1-cyclopentylpiperidin-3-yl)methyl][2-(piperidin-1-yl)ethyl]amino}methyl)phenol

• ChemBase编号: 487673
• 分子式: C25H41N3O
• 平均质量: 399.61254
• 单一同位素质量: 399.32496295
• SMILES: N1(CC(CN(Cc2c(O)cccc2)CCN2CCCCC2)CCC1)C1CCCC1
• Canonical SMILES: Oc1ccccc1CN(CC1CCCN(C1)C1CCCC1)CCN1CCCCC1
• InChI: InChI=1S/C25H41N3O/c29-25-13-5-2-10-23(25)21-27(18-17-26-14-6-1-7-15-26)19-22-9-8-16-28(20-22)24-11-3-4-12-24/h2,5,10,13,22,24,29H,1,3-4,6-9,11-12,14-21H2
• InChIKey: OJECQTWICQJBSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(1-cyclopentylpiperidin-3-yl)methyl][2-(piperidin-1-yl)ethyl]amino}methyl)phenol
• IUPAC传统名: 2-({[(1-cyclopentylpiperidin-3-yl)methyl][2-(piperidin-1-yl)ethyl]amino}methyl)phenol
• 别名: 2-({[(1-cyclopentyl-3-piperidinyl)methyl][2-(1-piperidinyl)ethyl]amino}methyl)phenol

理论计算性质

JChem

• Acid pKa: 8.419452
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.3434753
• LogD (pH = 7.4): 0.33739343
• Log P: 2.9305978
• 摩尔折射率: 123.3262 cm^3
• 极化性: 48.356785 Å^3
• 极化表面积: 29.95 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: 4.8
• LOG S: -2.69
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 8