N-cyclopropyl-4-methoxy-2-[(1-{[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}piperidin-4-yl)oxy]benzamide

• ChemBase编号: 746139
• 分子式: C26H36N2O3
• 平均质量: 424.57564
• 单一同位素质量: 424.27259302
• SMILES: c1(C(=O)NC2CC2)c(cc(cc1)OC)OC1CCN(CC2=CC[C@@H](C(=C)C)CC2)CC1
• Canonical SMILES: COc1ccc(c(c1)OC1CCN(CC1)CC1=CC[C@H](CC1)C(=C)C)C(=O)NC1CC1
• InChI: InChI=1S/C26H36N2O3/c1-18(2)20-6-4-19(5-7-20)17-28-14-12-22(13-15-28)31-25-16-23(30-3)10-11-24(25)26(29)27-21-8-9-21/h4,10-11,16,20-22H,1,5-9,12-15,17H2,2-3H3,(H,27,29)/t20-/m1/s1
• InChIKey: KFFWLMFNUXEZHD-HXUWFJFHSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-4-methoxy-2-[(1-{[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}piperidin-4-yl)oxy]benzamide
• IUPAC传统名: N-cyclopropyl-4-methoxy-2-[(1-{[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}piperidin-4-yl)oxy]benzamide
• 别名: N-cyclopropyl-2-[(1-{[(4S)-4-isopropenyl-1-cyclohexen-1-yl]methyl}-4-piperidinyl)oxy]-4-methoxybenzamide

理论计算性质

JChem

• Acid pKa: 14.3357725
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.69584334
• LogD (pH = 7.4): 2.4163074
• Log P: 3.6822088
• 摩尔折射率: 125.6155 cm^3
• 极化性: 48.36369 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.59
• LOG S: -5.67
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 7