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

• ChemBase编号: 624157
• 分子式: C25H31ClN2O3
• 平均质量: 442.97824
• 单一同位素质量: 442.20232054
• SMILES: C(=O)(c1cc(c(OC2CCN(C/C(=C/c3ccccc3)/C)CC2)cc1)Cl)NCCOC
• Canonical SMILES: COCCNC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)C/C(=C/c1ccccc1)/C
• InChI: InChI=1S/C25H31ClN2O3/c1-19(16-20-6-4-3-5-7-20)18-28-13-10-22(11-14-28)31-24-9-8-21(17-23(24)26)25(29)27-12-15-30-2/h3-9,16-17,22H,10-15,18H2,1-2H3,(H,27,29)/b19-16+
• InChIKey: VCCSYJWDYVAOPK-KNTRCKAVSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-(2-methoxyethyl)-4-({1-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]piperidin-4-yl}oxy)benzamide
• IUPAC传统名: 3-chloro-N-(2-methoxyethyl)-4-({1-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]piperidin-4-yl}oxy)benzamide
• 别名: 3-chloro-N-(2-methoxyethyl)-4-({1-[(2E)-2-methyl-3-phenyl-2-propen-1-yl]-4-piperidinyl}oxy)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): 1.3433095
• LogD (pH = 7.4): 3.1156082
• Log P: 4.051516
• 摩尔折射率: 127.0089 cm^3
• 极化性: 48.735023 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: 4.4
• LOG S: -5.8
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 8