2-[(1-cyclopentylpiperidin-4-yl)oxy]-5-methoxy-N-methyl-N-[(3-methylpyridin-4-yl)methyl]benzamide

• ChemBase编号: 409465
• 分子式: C26H35N3O3
• 平均质量: 437.5744
• 单一同位素质量: 437.267842
• SMILES: c1(C(=O)N(Cc2c(cncc2)C)C)c(OC2CCN(CC2)C2CCCC2)ccc(c1)OC
• Canonical SMILES: COc1ccc(c(c1)C(=O)N(Cc1ccncc1C)C)OC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C26H35N3O3/c1-19-17-27-13-10-20(19)18-28(2)26(30)24-16-23(31-3)8-9-25(24)32-22-11-14-29(15-12-22)21-6-4-5-7-21/h8-10,13,16-17,21-22H,4-7,11-12,14-15,18H2,1-3H3
• InChIKey: JQXJQPLTPRIDJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-cyclopentylpiperidin-4-yl)oxy]-5-methoxy-N-methyl-N-[(3-methylpyridin-4-yl)methyl]benzamide
• IUPAC传统名: 2-[(1-cyclopentylpiperidin-4-yl)oxy]-5-methoxy-N-methyl-N-[(3-methylpyridin-4-yl)methyl]benzamide
• 别名: 2-[(1-cyclopentyl-4-piperidinyl)oxy]-5-methoxy-N-methyl-N-[(3-methyl-4-pyridinyl)methyl]benzamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.29069322
• LogD (pH = 7.4): 1.3005006
• Log P: 3.3576257
• 摩尔折射率: 127.2174 cm^3
• 极化性: 48.978924 Å^3
• 极化表面积: 54.9 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: 3.27
• LOG S: -3.76
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 6