4-[(1-acetylpiperidin-4-yl)oxy]-N-ethyl-3-methoxy-N-(pyridin-4-ylmethyl)benzamide

• ChemBase编号: 699261
• 分子式: C23H29N3O4
• 平均质量: 411.49406
• 单一同位素质量: 411.21580642
• SMILES: C(=O)(N(Cc1ccncc1)CC)c1cc(c(OC2CCN(C(=O)C)CC2)cc1)OC
• Canonical SMILES: CCN(C(=O)c1ccc(c(c1)OC)OC1CCN(CC1)C(=O)C)Cc1ccncc1
• InChI: InChI=1S/C23H29N3O4/c1-4-25(16-18-7-11-24-12-8-18)23(28)19-5-6-21(22(15-19)29-3)30-20-9-13-26(14-10-20)17(2)27/h5-8,11-12,15,20H,4,9-10,13-14,16H2,1-3H3
• InChIKey: LFSHOZLDZZJREW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-acetylpiperidin-4-yl)oxy]-N-ethyl-3-methoxy-N-(pyridin-4-ylmethyl)benzamide
• IUPAC传统名: 4-[(1-acetylpiperidin-4-yl)oxy]-N-ethyl-3-methoxy-N-(pyridin-4-ylmethyl)benzamide
• 别名: 4-[(1-acetyl-4-piperidinyl)oxy]-N-ethyl-3-methoxy-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): 0.96360385
• LogD (pH = 7.4): 1.0715853
• Log P: 1.0732049
• 摩尔折射率: 114.7828 cm^3
• 极化性: 43.95328 Å^3
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.38
• LOG S: -2.28
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 5