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

• ChemBase编号: 463493
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: N1(C(=O)C2CCN(CC(=O)N)CC2)CC(c2cc(ccc2)C)CCC1
• Canonical SMILES: NC(=O)CN1CCC(CC1)C(=O)N1CCCC(C1)c1cccc(c1)C
• InChI: InChI=1S/C20H29N3O2/c1-15-4-2-5-17(12-15)18-6-3-9-23(13-18)20(25)16-7-10-22(11-8-16)14-19(21)24/h2,4-5,12,16,18H,3,6-11,13-14H2,1H3,(H2,21,24)
• InChIKey: WKBKHUVVUJAEDT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.977279
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.29347333
• LogD (pH = 7.4): 1.2130729
• Log P: 1.4372946
• 摩尔折射率: 99.6422 cm^3
• 极化性: 38.516766 Å^3
• 极化表面积: 66.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.03
• LOG S: -3.44
• 极化表面积: 66.64 Å^2
• 可自由旋转的化学键: 4