2-cyclopentyl-N-[2-(3-{[methyl(1-methylpiperidin-4-yl)amino]methyl}phenoxy)propyl]acetamide

• ChemBase编号: 547167
• 分子式: C24H39N3O2
• 平均质量: 401.58536
• 单一同位素质量: 401.3042275
• SMILES: N(C1CCN(CC1)C)(Cc1cc(OC(CNC(=O)CC2CCCC2)C)ccc1)C
• Canonical SMILES: CN1CCC(CC1)N(Cc1cccc(c1)OC(CNC(=O)CC1CCCC1)C)C
• InChI: InChI=1S/C24H39N3O2/c1-19(17-25-24(28)16-20-7-4-5-8-20)29-23-10-6-9-21(15-23)18-27(3)22-11-13-26(2)14-12-22/h6,9-10,15,19-20,22H,4-5,7-8,11-14,16-18H2,1-3H3,(H,25,28)
• InChIKey: WLSAMFJEUCRZIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-N-[2-(3-{[methyl(1-methylpiperidin-4-yl)amino]methyl}phenoxy)propyl]acetamide
• IUPAC传统名: 2-cyclopentyl-N-[2-(3-{[methyl(1-methylpiperidin-4-yl)amino]methyl}phenoxy)propyl]acetamide
• 别名: 2-cyclopentyl-N-[2-(3-{[methyl(1-methyl-4-piperidinyl)amino]methyl}phenoxy)propyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.700554
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9234327
• LogD (pH = 7.4): 0.57645386
• Log P: 3.0797503
• 摩尔折射率: 119.5037 cm^3
• 极化性: 46.964554 Å^3
• 极化表面积: 44.81 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: 3.27
• LOG S: -3.36
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 9