3-chloro-N-(2-methoxyethyl)-4-({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}oxy)benzamide

• ChemBase编号: 706156
• 分子式: C21H27ClN2O4
• 平均质量: 406.90308
• 单一同位素质量: 406.16593503
• SMILES: c1(oc(cc1)C)CN1CCC(Oc2c(cc(C(=O)NCCOC)cc2)Cl)CC1
• Canonical SMILES: COCCNC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)Cc1ccc(o1)C
• InChI: InChI=1S/C21H27ClN2O4/c1-15-3-5-18(27-15)14-24-10-7-17(8-11-24)28-20-6-4-16(13-19(20)22)21(25)23-9-12-26-2/h3-6,13,17H,7-12,14H2,1-2H3,(H,23,25)
• InChIKey: VXHNQAPABVSVEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-(2-methoxyethyl)-4-({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}oxy)benzamide
• IUPAC传统名: 3-chloro-N-(2-methoxyethyl)-4-({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}oxy)benzamide
• 别名: 3-chloro-N-(2-methoxyethyl)-4-({1-[(5-methyl-2-furyl)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): 0.022835402
• LogD (pH = 7.4): 1.7829912
• Log P: 2.4580474
• 摩尔折射率: 109.9489 cm^3
• 极化性: 42.04369 Å^3
• 极化表面积: 63.94 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: 5
• 质子供体: 1
• Log P: 3.27
• LOG S: -4.54
• 极化表面积: 63.94 Å^2
• 可自由旋转的化学键: 7