3-{[1-(5-methylhex-5-en-2-yl)piperidin-4-yl]oxy}-N-(pyridin-3-ylmethyl)benzamide

• ChemBase编号: 381560
• 分子式: C25H33N3O2
• 平均质量: 407.54842
• 单一同位素质量: 407.25727731
• SMILES: N1(CCC(Oc2cc(C(=O)NCc3cnccc3)ccc2)CC1)C(CCC(=C)C)C
• Canonical SMILES: CC(=C)CCC(N1CCC(CC1)Oc1cccc(c1)C(=O)NCc1cccnc1)C
• InChI: InChI=1S/C25H33N3O2/c1-19(2)9-10-20(3)28-14-11-23(12-15-28)30-24-8-4-7-22(16-24)25(29)27-18-21-6-5-13-26-17-21/h4-8,13,16-17,20,23H,1,9-12,14-15,18H2,2-3H3,(H,27,29)
• InChIKey: PPRTZEUPRINVDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-(5-methylhex-5-en-2-yl)piperidin-4-yl]oxy}-N-(pyridin-3-ylmethyl)benzamide
• IUPAC传统名: 3-{[1-(5-methylhex-5-en-2-yl)piperidin-4-yl]oxy}-N-(pyridin-3-ylmethyl)benzamide
• 别名: 3-{[1-(1,4-dimethyl-4-penten-1-yl)-4-piperidinyl]oxy}-N-(3-pyridinylmethyl)benzamide

理论计算性质

Provided by Chembridge

• LOG S: -5.29
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 9
• 质子受体: 4
• 质子供体: 1
• Log P: 3.93

JChem

• 摩尔折射率: 121.6226 cm^3
• 极化性: 47.037224 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• Acid pKa: 14.503242
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.08164379
• LogD (pH = 7.4): 1.4108095
• Log P: 3.5479138