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

• ChemBase编号: 322776
• 分子式: C24H31ClN2O4
• 平均质量: 446.96694
• 单一同位素质量: 446.19723516
• SMILES: C(=O)(c1cc(c(OC2CCN(Cc3oc(cc3)COC)CC2)cc1)Cl)NC1CCCC1
• Canonical SMILES: COCc1ccc(o1)CN1CCC(CC1)Oc1ccc(cc1Cl)C(=O)NC1CCCC1
• InChI: InChI=1S/C24H31ClN2O4/c1-29-16-21-8-7-20(30-21)15-27-12-10-19(11-13-27)31-23-9-6-17(14-22(23)25)24(28)26-18-4-2-3-5-18/h6-9,14,18-19H,2-5,10-13,15-16H2,1H3,(H,26,28)
• InChIKey: ITKTVANWGYWGOQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 14.789039
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3065526
• LogD (pH = 7.4): 3.0020761
• Log P: 3.4559412
• 摩尔折射率: 121.6135 cm^3
• 极化性: 46.89942 Å^3
• 极化表面积: 63.94 Å^2
• 可自由旋转的化学键: 8

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.95
• LOG S: -5.88
• 极化表面积: 63.94 Å^2
• 可自由旋转的化学键: 7