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

• ChemBase编号: 495015
• 分子式: C23H32N4O3
• 平均质量: 412.52518
• 单一同位素质量: 412.2474409
• SMILES: n1n(cc(c1)CNC(=O)c1cc(c(OC2CCN(CC2)C2CCCC2)cc1)OC)C
• Canonical SMILES: COc1cc(ccc1OC1CCN(CC1)C1CCCC1)C(=O)NCc1cnn(c1)C
• InChI: InChI=1S/C23H32N4O3/c1-26-16-17(15-25-26)14-24-23(28)18-7-8-21(22(13-18)29-2)30-20-9-11-27(12-10-20)19-5-3-4-6-19/h7-8,13,15-16,19-20H,3-6,9-12,14H2,1-2H3,(H,24,28)
• InChIKey: QHIUCNHPXIADSR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.568606
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0968969
• LogD (pH = 7.4): 0.24991046
• Log P: 2.2660608
• 摩尔折射率: 128.3398 cm^3
• 极化性: 44.84578 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: 2.09
• LOG S: -5.31
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 6