N-(3-chloro-4-methoxyphenyl)-3-(1-{[5-(hydroxymethyl)furan-2-yl]methyl}piperidin-3-yl)propanamide

• ChemBase编号: 314426
• 分子式: C21H27ClN2O4
• 平均质量: 406.90308
• 单一同位素质量: 406.16593503
• SMILES: c1(oc(cc1)CO)CN1CC(CCC(=O)Nc2cc(c(cc2)OC)Cl)CCC1
• Canonical SMILES: COc1ccc(cc1Cl)NC(=O)CCC1CCCN(C1)Cc1ccc(o1)CO
• InChI: InChI=1S/C21H27ClN2O4/c1-27-20-8-5-16(11-19(20)22)23-21(26)9-4-15-3-2-10-24(12-15)13-17-6-7-18(14-25)28-17/h5-8,11,15,25H,2-4,9-10,12-14H2,1H3,(H,23,26)
• InChIKey: CGTIOFLRJCELMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-chloro-4-methoxyphenyl)-3-(1-{[5-(hydroxymethyl)furan-2-yl]methyl}piperidin-3-yl)propanamide
• IUPAC传统名: N-(3-chloro-4-methoxyphenyl)-3-(1-{[5-(hydroxymethyl)furan-2-yl]methyl}piperidin-3-yl)propanamide
• 别名: N-(3-chloro-4-methoxyphenyl)-3-(1-{[5-(hydroxymethyl)-2-furyl]methyl}-3-piperidinyl)propanamide

理论计算性质

JChem

• Acid pKa: 13.647046
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.05283674
• LogD (pH = 7.4): 1.8230772
• Log P: 2.7924504
• 摩尔折射率: 110.7113 cm^3
• 极化性: 42.24243 Å^3
• 极化表面积: 74.94 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: 2
• Log P: 3.05
• LOG S: -4.13
• 极化表面积: 74.94 Å^2
• 可自由旋转的化学键: 7