N-[1-(1-{[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]-2H-1,3-benzodioxole-5-carboxamide

• ChemBase编号: 565802
• 分子式: C26H32N4O3
• 平均质量: 448.55728
• 单一同位素质量: 448.2474409
• SMILES: c1(n(ncc1)C1CCN(CC2=CC[C@@H](C(=C)C)CC2)CC1)NC(=O)c1cc2c(OCO2)cc1
• Canonical SMILES: CC(=C)[C@H]1CCC(=CC1)CN1CCC(CC1)n1nccc1NC(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C26H32N4O3/c1-18(2)20-5-3-19(4-6-20)16-29-13-10-22(11-14-29)30-25(9-12-27-30)28-26(31)21-7-8-23-24(15-21)33-17-32-23/h3,7-9,12,15,20,22H,1,4-6,10-11,13-14,16-17H2,2H3,(H,28,31)/t20-/m1/s1
• InChIKey: TWRIRTDCPXTFHQ-HXUWFJFHSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-{[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]-2H-1,3-benzodioxole-5-carboxamide
• IUPAC传统名: N-[2-(1-{[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}piperidin-4-yl)pyrazol-3-yl]-2H-1,3-benzodioxole-5-carboxamide
• 别名: N-[1-(1-{[(4S)-4-isopropenyl-1-cyclohexen-1-yl]methyl}-4-piperidinyl)-1H-pyrazol-5-yl]-1,3-benzodioxole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.112378
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.496468
• LogD (pH = 7.4): 2.0967474
• Log P: 3.6899397
• 摩尔折射率: 140.9599 cm^3
• 极化性: 49.33849 Å^3
• 极化表面积: 68.62 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: 6
• 质子供体: 1
• Log P: 4.2
• LOG S: -5.83
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 6