N-(1-{1-[2-(piperidin-1-yl)acetyl]piperidin-4-yl}-1H-pyrazol-5-yl)-2H-1,3-benzodioxole-5-carboxamide

• ChemBase编号: 354369
• 分子式: C23H29N5O4
• 平均质量: 439.50746
• 单一同位素质量: 439.22195443
• SMILES: c1(n(ncc1)C1CCN(C(=O)CN2CCCCC2)CC1)NC(=O)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C(N1CCC(CC1)n1nccc1NC(=O)c1ccc2c(c1)OCO2)CN1CCCCC1
• InChI: InChI=1S/C23H29N5O4/c29-22(15-26-10-2-1-3-11-26)27-12-7-18(8-13-27)28-21(6-9-24-28)25-23(30)17-4-5-19-20(14-17)32-16-31-19/h4-6,9,14,18H,1-3,7-8,10-13,15-16H2,(H,25,30)
• InChIKey: KYBSEQHMLBPDOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[2-(piperidin-1-yl)acetyl]piperidin-4-yl}-1H-pyrazol-5-yl)-2H-1,3-benzodioxole-5-carboxamide
• IUPAC传统名: N-(2-{1-[2-(piperidin-1-yl)acetyl]piperidin-4-yl}pyrazol-3-yl)-2H-1,3-benzodioxole-5-carboxamide
• 别名: N-(1-{1-[2-(1-piperidinyl)acetyl]-4-piperidinyl}-1H-pyrazol-5-yl)-1,3-benzodioxole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.112348
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.2069235
• LogD (pH = 7.4): 0.5493714
• Log P: 1.2010802
• 摩尔折射率: 130.8084 cm^3
• 极化性: 45.62457 Å^3
• 极化表面积: 88.93 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.49
• LOG S: -3.56
• 极化表面积: 88.93 Å^2
• 可自由旋转的化学键: 5