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

• ChemBase编号: 839655
• 分子式: C22H29ClN2O3
• 平均质量: 404.93026
• 单一同位素质量: 404.18667048
• SMILES: c1(oc(c(c1)C)C)CN1CC(CCC(=O)Nc2cc(ccc2OC)Cl)CCC1
• Canonical SMILES: COc1ccc(cc1NC(=O)CCC1CCCN(C1)Cc1oc(c(c1)C)C)Cl
• InChI: InChI=1S/C22H29ClN2O3/c1-15-11-19(28-16(15)2)14-25-10-4-5-17(13-25)6-9-22(26)24-20-12-18(23)7-8-21(20)27-3/h7-8,11-12,17H,4-6,9-10,13-14H2,1-3H3,(H,24,26)
• InChIKey: LGIFPPQHVDVNCN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.30257
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3281838
• LogD (pH = 7.4): 3.0338433
• Log P: 4.352782
• 摩尔折射率: 114.2088 cm^3
• 极化性: 43.26739 Å^3
• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.67
• LOG S: -5.32
• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 6