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

• ChemBase编号: 588205
• 分子式: C24H31N3O4
• 平均质量: 425.52064
• 单一同位素质量: 425.23145649
• SMILES: C(=O)(N(Cc1ccncc1)CC)c1ccc(OC2CCN(C(=O)CCOC)CC2)cc1
• Canonical SMILES: COCCC(=O)N1CCC(CC1)Oc1ccc(cc1)C(=O)N(Cc1ccncc1)CC
• InChI: InChI=1S/C24H31N3O4/c1-3-26(18-19-8-13-25-14-9-19)24(29)20-4-6-21(7-5-20)31-22-10-15-27(16-11-22)23(28)12-17-30-2/h4-9,13-14,22H,3,10-12,15-18H2,1-2H3
• InChIKey: OMRHERZRKHDIBF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1841663
• LogD (pH = 7.4): 1.2921478
• Log P: 1.2937673
• 摩尔折射率: 119.4724 cm^3
• 极化性: 45.806038 Å^3
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.23
• LOG S: -2.81
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 7