4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)benzamide

• ChemBase编号: 750264
• 分子式: C25H32N4O3
• 平均质量: 436.54658
• 单一同位素质量: 436.2474409
• SMILES: c1(n[nH]c2c1CCCC2)CN(C(=O)c1ccc(OC2CCN(C(=O)C3CC3)CC2)cc1)C
• Canonical SMILES: O=C(N(Cc1n[nH]c2c1CCCC2)C)c1ccc(cc1)OC1CCN(CC1)C(=O)C1CC1
• InChI: InChI=1S/C25H32N4O3/c1-28(16-23-21-4-2-3-5-22(21)26-27-23)24(30)17-8-10-19(11-9-17)32-20-12-14-29(15-13-20)25(31)18-6-7-18/h8-11,18,20H,2-7,12-16H2,1H3,(H,26,27)
• InChIKey: PCQFDTJDWGKJAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)benzamide
• IUPAC传统名: 4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)benzamide
• 别名: 4-{[1-(cyclopropylcarbonyl)-4-piperidinyl]oxy}-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.421097
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4734282
• LogD (pH = 7.4): 2.473539
• Log P: 2.4735405
• 摩尔折射率: 123.806 cm^3
• 极化性: 46.73604 Å^3
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.24
• LOG S: -5.47
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 6