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

• ChemBase编号: 742442
• 分子式: C23H32N4O3
• 平均质量: 412.52518
• 单一同位素质量: 412.2474409
• SMILES: c1(C(=O)NCc2n(ccn2)C)c(OC2CCN(CC2)C2CCCC2)ccc(c1)OC
• Canonical SMILES: COc1ccc(c(c1)C(=O)NCc1nccn1C)OC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C23H32N4O3/c1-26-14-11-24-22(26)16-25-23(28)20-15-19(29-2)7-8-21(20)30-18-9-12-27(13-10-18)17-5-3-4-6-17/h7-8,11,14-15,17-18H,3-6,9-10,12-13,16H2,1-2H3,(H,25,28)
• InChIKey: JBVSFRDDYMJCCU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.633428
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9081234
• LogD (pH = 7.4): -0.053822916
• Log P: 2.0165732
• 摩尔折射率: 116.6149 cm^3
• 极化性: 44.853554 Å^3
• 极化表面积: 68.62 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: 1
• Log P: 2.1
• LOG S: -4.86
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 6