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

• ChemBase编号: 666678
• 分子式: C27H43N3O
• 平均质量: 425.64982
• 单一同位素质量: 425.34061301
• SMILES: N1(CC(CN(Cc2cc(C(=O)C)ccc2)CCN2CCCCC2)CCC1)C1CCCC1
• Canonical SMILES: CC(=O)c1cccc(c1)CN(CC1CCCN(C1)C1CCCC1)CCN1CCCCC1
• InChI: InChI=1S/C27H43N3O/c1-23(31)26-11-7-9-24(19-26)20-29(18-17-28-14-5-2-6-15-28)21-25-10-8-16-30(22-25)27-12-3-4-13-27/h7,9,11,19,25,27H,2-6,8,10,12-18,20-22H2,1H3
• InChIKey: OVEGTUDLGMBOIS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.060518
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.036939
• LogD (pH = 7.4): 0.8235318
• Log P: 4.224966
• 摩尔折射率: 131.7481 cm^3
• 极化性: 51.491325 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.95
• LOG S: -1.87
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 9