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

• ChemBase编号: 421692
• 分子式: C21H27ClN2O3S
• 平均质量: 422.96868
• 单一同位素质量: 422.14309141
• SMILES: c1(c(ccs1)C)CN1CCC(Oc2c(cc(C(=O)NCCOC)cc2)Cl)CC1
• Canonical SMILES: COCCNC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)Cc1sccc1C
• InChI: InChI=1S/C21H27ClN2O3S/c1-15-7-12-28-20(15)14-24-9-5-17(6-10-24)27-19-4-3-16(13-18(19)22)21(25)23-8-11-26-2/h3-4,7,12-13,17H,5-6,8-11,14H2,1-2H3,(H,23,25)
• InChIKey: LJRVOKKBEZVXNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-(2-methoxyethyl)-4-({1-[(3-methylthiophen-2-yl)methyl]piperidin-4-yl}oxy)benzamide
• IUPAC传统名: 3-chloro-N-(2-methoxyethyl)-4-({1-[(3-methylthiophen-2-yl)methyl]piperidin-4-yl}oxy)benzamide
• 别名: 3-chloro-N-(2-methoxyethyl)-4-({1-[(3-methyl-2-thienyl)methyl]-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): 0.5691408
• LogD (pH = 7.4): 2.2609422
• Log P: 3.624542
• 摩尔折射率: 114.3394 cm^3
• 极化性: 43.818398 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: 3.69
• LOG S: -4.9
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 7