3-(piperidin-4-ylmethyl)-N-[3-(pyridin-3-yloxy)propyl]benzamide

• ChemBase编号: 723169
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: C(=O)(c1cc(CC2CCNCC2)ccc1)NCCCOc1cnccc1
• Canonical SMILES: O=C(c1cccc(c1)CC1CCNCC1)NCCCOc1cccnc1
• InChI: InChI=1S/C21H27N3O2/c25-21(24-10-3-13-26-20-6-2-9-23-16-20)19-5-1-4-18(15-19)14-17-7-11-22-12-8-17/h1-2,4-6,9,15-17,22H,3,7-8,10-14H2,(H,24,25)
• InChIKey: DUXZAWVIJOUDNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(piperidin-4-ylmethyl)-N-[3-(pyridin-3-yloxy)propyl]benzamide
• IUPAC传统名: 3-(piperidin-4-ylmethyl)-N-[3-(pyridin-3-yloxy)propyl]benzamide
• 别名: 3-(4-piperidinylmethyl)-N-[3-(3-pyridinyloxy)propyl]benzamide

理论计算性质

JChem

• Acid pKa: 15.05423
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2178917
• LogD (pH = 7.4): -0.69209564
• Log P: 2.0835326
• 摩尔折射率: 103.3158 cm^3
• 极化性: 39.82831 Å^3
• 极化表面积: 63.25 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.87
• LOG S: -4.23
• 极化表面积: 63.25 Å^2
• 可自由旋转的化学键: 8