4-(4-{[3-(furan-2-yl)-3-phenylpropyl]amino}piperidin-1-yl)-N-(pyridin-3-ylmethyl)benzamide

• ChemBase编号: 355575
• 分子式: C31H34N4O2
• 平均质量: 494.62726
• 单一同位素质量: 494.26817635
• SMILES: N1(c2ccc(C(=O)NCc3cnccc3)cc2)CCC(CC1)NCCC(c1occc1)c1ccccc1
• Canonical SMILES: O=C(c1ccc(cc1)N1CCC(CC1)NCCC(c1ccco1)c1ccccc1)NCc1cccnc1
• InChI: InChI=1S/C31H34N4O2/c36-31(34-23-24-6-4-17-32-22-24)26-10-12-28(13-11-26)35-19-15-27(16-20-35)33-18-14-29(30-9-5-21-37-30)25-7-2-1-3-8-25/h1-13,17,21-22,27,29,33H,14-16,18-20,23H2,(H,34,36)
• InChIKey: CLPJENQMYAPHEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{[3-(furan-2-yl)-3-phenylpropyl]amino}piperidin-1-yl)-N-(pyridin-3-ylmethyl)benzamide
• IUPAC传统名: 4-(4-{[3-(furan-2-yl)-3-phenylpropyl]amino}piperidin-1-yl)-N-(pyridin-3-ylmethyl)benzamide
• 别名: 4-(4-{[3-(2-furyl)-3-phenylpropyl]amino}-1-piperidinyl)-N-(3-pyridinylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.607462
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8674327
• LogD (pH = 7.4): 1.5120289
• Log P: 4.166984
• 摩尔折射率: 148.1539 cm^3
• 极化性: 56.34973 Å^3
• 极化表面积: 70.4 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: 4
• 质子供体: 2
• Log P: 4.13
• LOG S: -7.26
• 极化表面积: 70.4 Å^2
• 可自由旋转的化学键: 10