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

• ChemBase编号: 603397
• 分子式: C25H33N3O3
• 平均质量: 423.54782
• 单一同位素质量: 423.25219193
• SMILES: c1(C(=O)NCc2c(cncc2)C)c(OC2CCN(CC2)C2CCCC2)ccc(c1)OC
• Canonical SMILES: COc1ccc(c(c1)C(=O)NCc1ccncc1C)OC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C25H33N3O3/c1-18-16-26-12-9-19(18)17-27-25(29)23-15-22(30-2)7-8-24(23)31-21-10-13-28(14-11-21)20-5-3-4-6-20/h7-9,12,15-16,20-21H,3-6,10-11,13-14,17H2,1-2H3,(H,27,29)
• InChIKey: GHXLZSKKHAPJEQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.673651
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.51473206
• LogD (pH = 7.4): 1.0759994
• Log P: 3.1339498
• 摩尔折射率: 122.3207 cm^3
• 极化性: 47.13726 Å^3
• 极化表面积: 63.69 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: 1
• Log P: 3.21
• LOG S: -5.07
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 6