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

• ChemBase编号: 321031
• 分子式: C19H29ClN2O3S
• 平均质量: 400.96316
• 单一同位素质量: 400.15874148
• SMILES: N1(CCC(Oc2c(cc(C(=O)NCCOC)cc2)Cl)CC1)C(CSC)C
• Canonical SMILES: COCCNC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)C(CSC)C
• InChI: InChI=1S/C19H29ClN2O3S/c1-14(13-26-3)22-9-6-16(7-10-22)25-18-5-4-15(12-17(18)20)19(23)21-8-11-24-2/h4-5,12,14,16H,6-11,13H2,1-3H3,(H,21,23)
• InChIKey: LVDUXXAULPIEOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-(2-methoxyethyl)-4-({1-[1-(methylsulfanyl)propan-2-yl]piperidin-4-yl}oxy)benzamide
• IUPAC传统名: 3-chloro-N-(2-methoxyethyl)-4-({1-[1-(methylsulfanyl)propan-2-yl]piperidin-4-yl}oxy)benzamide
• 别名: 3-chloro-N-(2-methoxyethyl)-4-({1-[1-methyl-2-(methylthio)ethyl]-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): -0.4396937
• LogD (pH = 7.4): 1.2146767
• Log P: 2.6827104
• 摩尔折射率: 109.3404 cm^3
• 极化性: 42.388626 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: 2.82
• LOG S: -4.6
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 7