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

• ChemBase编号: 606350
• 分子式: C25H35ClN2O3
• 平均质量: 447.01
• 单一同位素质量: 446.23362067
• SMILES: C(=O)(c1cc(c(OC2CCN(CC3=CC[C@@H](C(=C)C)CC3)CC2)cc1)Cl)NCCOC
• Canonical SMILES: COCCNC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)CC1=CC[C@H](CC1)C(=C)C
• InChI: InChI=1S/C25H35ClN2O3/c1-18(2)20-6-4-19(5-7-20)17-28-13-10-22(11-14-28)31-24-9-8-21(16-23(24)26)25(29)27-12-15-30-3/h4,8-9,16,20,22H,1,5-7,10-15,17H2,2-3H3,(H,27,29)/t20-/m1/s1
• InChIKey: ZXZGFYQTAZTQTG-HXUWFJFHSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-(2-methoxyethyl)-4-[(1-{[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}piperidin-4-yl)oxy]benzamide
• IUPAC传统名: 3-chloro-N-(2-methoxyethyl)-4-[(1-{[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}piperidin-4-yl)oxy]benzamide
• 别名: 3-chloro-4-[(1-{[(4S)-4-isopropenyl-1-cyclohexen-1-yl]methyl}-4-piperidinyl)oxy]-N-(2-methoxyethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.659843
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9483744
• LogD (pH = 7.4): 2.6700215
• Log P: 3.9313848
• 摩尔折射率: 127.7894 cm^3
• 极化性: 49.147915 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.96
• LOG S: -6.08
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 8