2-(3-chlorophenyl)-N-[4-(4-{[2-(furan-2-yl)ethyl]amino}piperidin-1-yl)phenyl]acetamide

• ChemBase编号: 472174
• 分子式: C25H28ClN3O2
• 平均质量: 437.96172
• 单一同位素质量: 437.18700483
• SMILES: N1(c2ccc(NC(=O)Cc3cc(Cl)ccc3)cc2)CCC(CC1)NCCc1occc1
• Canonical SMILES: O=C(Cc1cccc(c1)Cl)Nc1ccc(cc1)N1CCC(CC1)NCCc1ccco1
• InChI: InChI=1S/C25H28ClN3O2/c26-20-4-1-3-19(17-20)18-25(30)28-22-6-8-23(9-7-22)29-14-11-21(12-15-29)27-13-10-24-5-2-16-31-24/h1-9,16-17,21,27H,10-15,18H2,(H,28,30)
• InChIKey: ZNULVRPPNGARAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-chlorophenyl)-N-[4-(4-{[2-(furan-2-yl)ethyl]amino}piperidin-1-yl)phenyl]acetamide
• IUPAC传统名: 2-(3-chlorophenyl)-N-[4-(4-{[2-(furan-2-yl)ethyl]amino}piperidin-1-yl)phenyl]acetamide
• 别名: 2-(3-chlorophenyl)-N-[4-(4-{[2-(2-furyl)ethyl]amino}-1-piperidinyl)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.492956
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0409304
• LogD (pH = 7.4): 1.9701313
• Log P: 4.2458224
• 摩尔折射率: 126.9016 cm^3
• 极化性: 47.869854 Å^3
• 极化表面积: 57.51 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: 3
• 质子供体: 2
• Log P: 4.2
• LOG S: -6.4
• 极化表面积: 57.51 Å^2
• 可自由旋转的化学键: 8