3-[(1-methanesulfonylpiperidin-4-yl)oxy]-N-[3-(pyridin-3-yloxy)propyl]benzamide

• ChemBase编号: 639240
• 分子式: C21H27N3O5S
• 平均质量: 433.52118
• 单一同位素质量: 433.16714198
• SMILES: S(=O)(=O)(N1CCC(Oc2cc(C(=O)NCCCOc3cnccc3)ccc2)CC1)C
• Canonical SMILES: O=C(c1cccc(c1)OC1CCN(CC1)S(=O)(=O)C)NCCCOc1cccnc1
• InChI: InChI=1S/C21H27N3O5S/c1-30(26,27)24-12-8-18(9-13-24)29-19-6-2-5-17(15-19)21(25)23-11-4-14-28-20-7-3-10-22-16-20/h2-3,5-7,10,15-16,18H,4,8-9,11-14H2,1H3,(H,23,25)
• InChIKey: YKIDRAZGTBISTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1-methanesulfonylpiperidin-4-yl)oxy]-N-[3-(pyridin-3-yloxy)propyl]benzamide
• IUPAC传统名: 3-[(1-methanesulfonylpiperidin-4-yl)oxy]-N-[3-(pyridin-3-yloxy)propyl]benzamide
• 别名: 3-{[1-(methylsulfonyl)-4-piperidinyl]oxy}-N-[3-(3-pyridinyloxy)propyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.600636
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.05510903
• LogD (pH = 7.4): 0.12399467
• Log P: 0.124967106
• 摩尔折射率: 113.0803 cm^3
• 极化性: 44.415775 Å^3
• 极化表面积: 97.83 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: 7
• 质子供体: 1
• Log P: 1.7
• LOG S: -4.65
• 极化表面积: 97.83 Å^2
• 可自由旋转的化学键: 8