3-methoxy-N-methyl-4-[(1-methylpiperidin-4-yl)oxy]-N-[1-(pyridin-3-yl)ethyl]benzamide

• ChemBase编号: 687138
• 分子式: C22H29N3O3
• 平均质量: 383.48396
• 单一同位素质量: 383.2208918
• SMILES: C(=O)(N(C(c1cnccc1)C)C)c1cc(c(OC2CCN(CC2)C)cc1)OC
• Canonical SMILES: COc1cc(ccc1OC1CCN(CC1)C)C(=O)N(C(c1cccnc1)C)C
• InChI: InChI=1S/C22H29N3O3/c1-16(18-6-5-11-23-15-18)25(3)22(26)17-7-8-20(21(14-17)27-4)28-19-9-12-24(2)13-10-19/h5-8,11,14-16,19H,9-10,12-13H2,1-4H3
• InChIKey: LLTUUXSEXVJUHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methoxy-N-methyl-4-[(1-methylpiperidin-4-yl)oxy]-N-[1-(pyridin-3-yl)ethyl]benzamide
• IUPAC传统名: 3-methoxy-N-methyl-4-[(1-methylpiperidin-4-yl)oxy]-N-[1-(pyridin-3-yl)ethyl]benzamide
• 别名: 3-methoxy-N-methyl-4-[(1-methylpiperidin-4-yl)oxy]-N-(1-pyridin-3-ylethyl)benzamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.99237597
• LogD (pH = 7.4): 0.8351677
• Log P: 1.9060775
• 摩尔折射率: 110.1818 cm^3
• 极化性: 42.41685 Å^3
• 极化表面积: 54.9 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: 5
• 质子供体: 0
• Log P: 2.44
• LOG S: -2.78
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 6