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

• ChemBase编号: 793942
• 分子式: C22H30ClN3O4
• 平均质量: 435.9443
• 单一同位素质量: 435.19248414
• SMILES: c1(oc(cc1)CO)CN1CCC(Oc2c(cc(C(=O)NCCN(C)C)cc2)Cl)CC1
• Canonical SMILES: OCc1ccc(o1)CN1CCC(CC1)Oc1ccc(cc1Cl)C(=O)NCCN(C)C
• InChI: InChI=1S/C22H30ClN3O4/c1-25(2)12-9-24-22(28)16-3-6-21(20(23)13-16)30-17-7-10-26(11-8-17)14-18-4-5-19(15-27)29-18/h3-6,13,17,27H,7-12,14-15H2,1-2H3,(H,24,28)
• InChIKey: YWZCYJMERSXEOY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.6796255
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.5608368
• LogD (pH = 7.4): -0.116601855
• Log P: 1.4767574
• 摩尔折射率: 118.4682 cm^3
• 极化性: 45.40645 Å^3
• 极化表面积: 78.18 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.08
• LOG S: -3.29
• 极化表面积: 78.18 Å^2
• 可自由旋转的化学键: 8