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

• ChemBase编号: 701498
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: N1(C(=O)C2CCN(CC(=O)N)CC2)CC(OCc2cnccc2)CCC1
• Canonical SMILES: NC(=O)CN1CCC(CC1)C(=O)N1CCCC(C1)OCc1cccnc1
• InChI: InChI=1S/C19H28N4O3/c20-18(24)13-22-9-5-16(6-10-22)19(25)23-8-2-4-17(12-23)26-14-15-3-1-7-21-11-15/h1,3,7,11,16-17H,2,4-6,8-10,12-14H2,(H2,20,24)
• InChIKey: YYABTUMONZPDHC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.977279
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.2907963
• LogD (pH = 7.4): -0.7249271
• Log P: -0.49987996
• 摩尔折射率: 98.6028 cm^3
• 极化性: 38.40212 Å^3
• 极化表面积: 88.76 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: -0.32
• LOG S: -1.56
• 极化表面积: 88.76 Å^2
• 可自由旋转的化学键: 6