3-chloro-N-[2-(dimethylamino)ethyl]-4-[(1-{[5-(methoxymethyl)furan-2-yl]methyl}piperidin-4-yl)oxy]benzamide

• ChemBase编号: 524074
• 分子式: C23H32ClN3O4
• 平均质量: 449.97088
• 单一同位素质量: 449.2081342
• SMILES: c1(oc(cc1)COC)CN1CCC(Oc2c(cc(C(=O)NCCN(C)C)cc2)Cl)CC1
• Canonical SMILES: COCc1ccc(o1)CN1CCC(CC1)Oc1ccc(cc1Cl)C(=O)NCCN(C)C
• InChI: InChI=1S/C23H32ClN3O4/c1-26(2)13-10-25-23(28)17-4-7-22(21(24)14-17)31-18-8-11-27(12-9-18)15-19-5-6-20(30-19)16-29-3/h4-7,14,18H,8-13,15-16H2,1-3H3,(H,25,28)
• InChIKey: NFWITHQRSSJDRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-[2-(dimethylamino)ethyl]-4-[(1-{[5-(methoxymethyl)furan-2-yl]methyl}piperidin-4-yl)oxy]benzamide
• IUPAC传统名: 3-chloro-N-[2-(dimethylamino)ethyl]-4-[(1-{[5-(methoxymethyl)furan-2-yl]methyl}piperidin-4-yl)oxy]benzamide
• 别名: 3-chloro-N-[2-(dimethylamino)ethyl]-4-[(1-{[5-(methoxymethyl)-2-furyl]methyl}-4-piperidinyl)oxy]benzamide

理论计算性质

JChem

• Acid pKa: 14.673979
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.917346
• LogD (pH = 7.4): 0.5267736
• Log P: 2.1198838
• 摩尔折射率: 123.2194 cm^3
• 极化性: 47.313248 Å^3
• 极化表面积: 67.18 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.89
• LOG S: -3.59
• 极化表面积: 67.18 Å^2
• 可自由旋转的化学键: 8