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

• ChemBase编号: 590822
• 分子式: C25H34N4O3
• 平均质量: 438.56246
• 单一同位素质量: 438.26309097
• SMILES: C(=O)(c1c(OC2CCN(CC2)C2CCCC2)ccc(c1)OC)N(C(c1ncncc1)C)C
• Canonical SMILES: COc1ccc(c(c1)C(=O)N(C(c1ccncn1)C)C)OC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C25H34N4O3/c1-18(23-10-13-26-17-27-23)28(2)25(30)22-16-21(31-3)8-9-24(22)32-20-11-14-29(15-12-20)19-6-4-5-7-19/h8-10,13,16-20H,4-7,11-12,14-15H2,1-3H3
• InChIKey: DITUPSMNFMXFRU-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-[1-(pyrimidin-4-yl)ethyl]benzamide
• IUPAC传统名: 2-[(1-cyclopentylpiperidin-4-yl)oxy]-5-methoxy-N-methyl-N-[1-(pyrimidin-4-yl)ethyl]benzamide
• 别名: 2-[(1-cyclopentyl-4-piperidinyl)oxy]-5-methoxy-N-methyl-N-[1-(4-pyrimidinyl)ethyl]benzamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.58410084
• LogD (pH = 7.4): 0.7369962
• Log P: 2.7886026
• 摩尔折射率: 124.9691 cm^3
• 极化性: 48.167126 Å^3
• 极化表面积: 67.79 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: 6
• 质子供体: 0
• Log P: 2.17
• LOG S: -3.64
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 6