N-{1-[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-4-yl]-1H-pyrazol-5-yl}-3-methylbutanamide

• ChemBase编号: 414708
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: c1(n(ncc1)C1CCN(Cc2cc3c(OCC3)cc2)CC1)NC(=O)CC(C)C
• Canonical SMILES: CC(CC(=O)Nc1ccnn1C1CCN(CC1)Cc1ccc2c(c1)CCO2)C
• InChI: InChI=1S/C22H30N4O2/c1-16(2)13-22(27)24-21-5-9-23-26(21)19-6-10-25(11-7-19)15-17-3-4-20-18(14-17)8-12-28-20/h3-5,9,14,16,19H,6-8,10-13,15H2,1-2H3,(H,24,27)
• InChIKey: INXPTICXKGJZCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-4-yl]-1H-pyrazol-5-yl}-3-methylbutanamide
• IUPAC传统名: N-{2-[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-4-yl]pyrazol-3-yl}-3-methylbutanamide
• 别名: N-{1-[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-piperidinyl]-1H-pyrazol-5-yl}-3-methylbutanamide

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.519821
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.004370343
• LogD (pH = 7.4): 1.7697046
• Log P: 2.7937274
• 摩尔折射率: 122.6907 cm^3
• 极化性: 42.4514 Å^3
• 极化表面积: 59.39 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1
• Log P: 3.04
• LOG S: -5.22
• 极化表面积: 59.39 Å^2