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

• ChemBase编号: 682868
• 分子式: C27H44N4O
• 平均质量: 440.66446
• 单一同位素质量: 440.35151205
• SMILES: N1(CC(CN(Cc2ccc(NC(=O)C)cc2)CCN2CCCCC2)CCC1)C1CCCC1
• Canonical SMILES: CC(=O)Nc1ccc(cc1)CN(CC1CCCN(C1)C1CCCC1)CCN1CCCCC1
• InChI: InChI=1S/C27H44N4O/c1-23(32)28-26-13-11-24(12-14-26)20-30(19-18-29-15-5-2-6-16-29)21-25-8-7-17-31(22-25)27-9-3-4-10-27/h11-14,25,27H,2-10,15-22H2,1H3,(H,28,32)
• InChIKey: NODFZGJOKZYFKL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.35514
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.8793232
• LogD (pH = 7.4): -0.8273478
• Log P: 3.905029
• 摩尔折射率: 136.2083 cm^3
• 极化性: 52.620308 Å^3
• 极化表面积: 38.82 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: 1
• Log P: 4.53
• LOG S: -3.56
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 9