2-{3-[4-(4-methoxyphenoxy)piperidine-1-carbonyl]piperidin-1-yl}acetamide

• ChemBase编号: 627426
• 分子式: C20H29N3O4
• 平均质量: 375.46196
• 单一同位素质量: 375.21580642
• SMILES: C(=O)(C1CN(CC(=O)N)CCC1)N1CCC(CC1)Oc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)OC1CCN(CC1)C(=O)C1CCCN(C1)CC(=O)N
• InChI: InChI=1S/C20H29N3O4/c1-26-16-4-6-17(7-5-16)27-18-8-11-23(12-9-18)20(25)15-3-2-10-22(13-15)14-19(21)24/h4-7,15,18H,2-3,8-14H2,1H3,(H2,21,24)
• InChIKey: HPCVFRVMXJFGLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[4-(4-methoxyphenoxy)piperidine-1-carbonyl]piperidin-1-yl}acetamide
• IUPAC传统名: 2-{3-[4-(4-methoxyphenoxy)piperidine-1-carbonyl]piperidin-1-yl}acetamide
• 别名: 2-(3-{[4-(4-methoxyphenoxy)-1-piperidinyl]carbonyl}-1-piperidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 16.174011
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7811002
• LogD (pH = 7.4): -0.13758674
• Log P: 0.22517774
• 摩尔折射率: 102.1858 cm^3
• 极化性: 39.96685 Å^3
• 极化表面积: 85.1 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.38
• LOG S: -3.12
• 极化表面积: 85.1 Å^2
• 可自由旋转的化学键: 6