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

• ChemBase编号: 707421
• 分子式: C23H32N4O3
• 平均质量: 412.52518
• 单一同位素质量: 412.2474409
• SMILES: n1c([nH]cc1C)CNC(=O)c1cc(c(OC2CCN(CC2)C2CCCC2)cc1)OC
• Canonical SMILES: COc1cc(ccc1OC1CCN(CC1)C1CCCC1)C(=O)NCc1[nH]cc(n1)C
• InChI: InChI=1S/C23H32N4O3/c1-16-14-24-22(26-16)15-25-23(28)17-7-8-20(21(13-17)29-2)30-19-9-11-27(12-10-19)18-5-3-4-6-18/h7-8,13-14,18-19H,3-6,9-12,15H2,1-2H3,(H,24,26)(H,25,28)
• InChIKey: BFWHUHMERQPOEP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 5.5): -2.0707345
• LogD (pH = 7.4): -0.111247905
• Log P: 1.9242674
• 摩尔折射率: 116.3097 cm^3
• 极化性: 44.858112 Å^3
• 极化表面积: 79.48 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 13.910663
• 质子受体: 5
• 质子供体: 2

Provided by Chembridge

• Log P: 2.08
• LOG S: -5.03
• 极化表面积: 79.48 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 2