N-[4-(4-{[3-(furan-2-yl)-3-phenylpropyl]amino}piperidin-1-yl)phenyl]pyrazine-2-carboxamide

• ChemBase编号: 687395
• 分子式: C29H31N5O2
• 平均质量: 481.58874
• 单一同位素质量: 481.24777526
• SMILES: C(=O)(c1nccnc1)Nc1ccc(N2CCC(CC2)NCCC(c2occc2)c2ccccc2)cc1
• Canonical SMILES: O=C(c1nccnc1)Nc1ccc(cc1)N1CCC(CC1)NCCC(c1ccco1)c1ccccc1
• InChI: InChI=1S/C29H31N5O2/c35-29(27-21-30-16-17-32-27)33-24-8-10-25(11-9-24)34-18-13-23(14-19-34)31-15-12-26(28-7-4-20-36-28)22-5-2-1-3-6-22/h1-11,16-17,20-21,23,26,31H,12-15,18-19H2,(H,33,35)
• InChIKey: KEZUMTKBEKQYLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(4-{[3-(furan-2-yl)-3-phenylpropyl]amino}piperidin-1-yl)phenyl]pyrazine-2-carboxamide
• IUPAC传统名: N-[4-(4-{[3-(furan-2-yl)-3-phenylpropyl]amino}piperidin-1-yl)phenyl]pyrazine-2-carboxamide
• 别名: N-[4-(4-{[3-(2-furyl)-3-phenylpropyl]amino}-1-piperidinyl)phenyl]-2-pyrazinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.161282
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.39663434
• LogD (pH = 7.4): 0.9743727
• Log P: 3.5391319
• 摩尔折射率: 142.5708 cm^3
• 极化性: 53.79819 Å^3
• 极化表面积: 83.29 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: 5
• 质子供体: 2
• Log P: 4.07
• LOG S: -6.39
• 极化表面积: 83.29 Å^2
• 可自由旋转的化学键: 9