2-cyclopentyl-N-{3-[4-({[1-(2-methylpropyl)piperidin-4-yl]methyl}amino)piperidin-1-yl]phenyl}acetamide

• ChemBase编号: 576054
• 分子式: C28H46N4O
• 平均质量: 454.69104
• 单一同位素质量: 454.36716211
• SMILES: N1(c2cc(NC(=O)CC3CCCC3)ccc2)CCC(NCC2CCN(CC(C)C)CC2)CC1
• Canonical SMILES: CC(CN1CCC(CC1)CNC1CCN(CC1)c1cccc(c1)NC(=O)CC1CCCC1)C
• InChI: InChI=1S/C28H46N4O/c1-22(2)21-31-14-10-24(11-15-31)20-29-25-12-16-32(17-13-25)27-9-5-8-26(19-27)30-28(33)18-23-6-3-4-7-23/h5,8-9,19,22-25,29H,3-4,6-7,10-18,20-21H2,1-2H3,(H,30,33)
• InChIKey: LMMKNJJQTPYLRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-N-{3-[4-({[1-(2-methylpropyl)piperidin-4-yl]methyl}amino)piperidin-1-yl]phenyl}acetamide
• IUPAC传统名: 2-cyclopentyl-N-{3-[4-({[1-(2-methylpropyl)piperidin-4-yl]methyl}amino)piperidin-1-yl]phenyl}acetamide
• 别名: 2-cyclopentyl-N-[3-(4-{[(1-isobutyl-4-piperidinyl)methyl]amino}-1-piperidinyl)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.093306
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.1636257
• LogD (pH = 7.4): -1.1629544
• Log P: 4.5520034
• 摩尔折射率: 140.6956 cm^3
• 极化性: 54.073017 Å^3
• 极化表面积: 47.61 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: 3
• 质子供体: 2
• Log P: 4.9
• LOG S: -5.84
• 极化表面积: 47.61 Å^2
• 可自由旋转的化学键: 8