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

• ChemBase编号: 376181
• 分子式: C25H39N3O2
• 平均质量: 413.59606
• 单一同位素质量: 413.3042275
• SMILES: N1(C2CCN(c3cc(NC(=O)CC4CCCC4)ccc3)CC2)CC(COC)CCC1
• Canonical SMILES: COCC1CCCN(C1)C1CCN(CC1)c1cccc(c1)NC(=O)CC1CCCC1
• InChI: InChI=1S/C25H39N3O2/c1-30-19-21-8-5-13-28(18-21)23-11-14-27(15-12-23)24-10-4-9-22(17-24)26-25(29)16-20-6-2-3-7-20/h4,9-10,17,20-21,23H,2-3,5-8,11-16,18-19H2,1H3,(H,26,29)
• InChIKey: BXWUFMNJBLJPTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-N-(3-{4-[3-(methoxymethyl)piperidin-1-yl]piperidin-1-yl}phenyl)acetamide
• IUPAC传统名: 2-cyclopentyl-N-(3-{4-[3-(methoxymethyl)piperidin-1-yl]piperidin-1-yl}phenyl)acetamide
• 别名: 2-cyclopentyl-N-{3-[3-(methoxymethyl)-1,4'-bipiperidin-1'-yl]phenyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.093093
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.20188582
• LogD (pH = 7.4): 1.082006
• Log P: 3.6666849
• 摩尔折射率: 125.1717 cm^3
• 极化性: 47.691074 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.52
• LOG S: -5.84
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 6