3-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-[(5-ethylpyridin-2-yl)methyl]-N-methylbenzamide

• ChemBase编号: 537225
• 分子式: C25H31N3O3
• 平均质量: 421.53194
• 单一同位素质量: 421.23654187
• SMILES: C(=O)(N1CCC(Oc2cc(C(=O)N(Cc3ncc(cc3)CC)C)ccc2)CC1)C1CC1
• Canonical SMILES: CCc1ccc(nc1)CN(C(=O)c1cccc(c1)OC1CCN(CC1)C(=O)C1CC1)C
• InChI: InChI=1S/C25H31N3O3/c1-3-18-7-10-21(26-16-18)17-27(2)24(29)20-5-4-6-23(15-20)31-22-11-13-28(14-12-22)25(30)19-8-9-19/h4-7,10,15-16,19,22H,3,8-9,11-14,17H2,1-2H3
• InChIKey: NKBBVJJLRCXZFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-[(5-ethylpyridin-2-yl)methyl]-N-methylbenzamide
• IUPAC传统名: 3-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-[(5-ethylpyridin-2-yl)methyl]-N-methylbenzamide
• 别名: 3-{[1-(cyclopropylcarbonyl)-4-piperidinyl]oxy}-N-[(5-ethyl-2-pyridinyl)methyl]-N-methylbenzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.644493
• LogD (pH = 7.4): 2.6926732
• Log P: 2.6933262
• 摩尔折射率: 120.0902 cm^3
• 极化性: 46.143223 Å^3
• 极化表面积: 62.74 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: 4
• 质子供体: 0
• Log P: 1.56
• LOG S: -4.71
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 6