N-cyclobutyl-3-{[1-(pyridin-4-ylmethyl)piperidin-4-yl]oxy}benzamide

• ChemBase编号: 418366
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: C(=O)(NC1CCC1)c1cc(OC2CCN(Cc3ccncc3)CC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)OC1CCN(CC1)Cc1ccncc1)NC1CCC1
• InChI: InChI=1S/C22H27N3O2/c26-22(24-19-4-2-5-19)18-3-1-6-21(15-18)27-20-9-13-25(14-10-20)16-17-7-11-23-12-8-17/h1,3,6-8,11-12,15,19-20H,2,4-5,9-10,13-14,16H2,(H,24,26)
• InChIKey: HRUTTXYXLUSNRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclobutyl-3-{[1-(pyridin-4-ylmethyl)piperidin-4-yl]oxy}benzamide
• IUPAC传统名: N-cyclobutyl-3-{[1-(pyridin-4-ylmethyl)piperidin-4-yl]oxy}benzamide
• 别名: N-cyclobutyl-3-{[1-(pyridin-4-ylmethyl)piperidin-4-yl]oxy}benzamide

理论计算性质

JChem

• Acid pKa: 14.696224
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.12345401
• LogD (pH = 7.4): 1.6408448
• Log P: 2.333631
• 摩尔折射率: 106.2153 cm^3
• 极化性: 41.012875 Å^3
• 极化表面积: 54.46 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: 4
• 质子供体: 1
• Log P: 1.74
• LOG S: -2.05
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6