N-[3-(4-{[3-(4-fluorophenyl)-3-(furan-2-yl)propyl]amino}piperidin-1-yl)phenyl]pyridine-4-carboxamide

• ChemBase编号: 618617
• 分子式: C30H31FN4O2
• 平均质量: 498.5911432
• 单一同位素质量: 498.24310447
• SMILES: N1(c2cc(NC(=O)c3ccncc3)ccc2)CCC(CC1)NCCC(c1occc1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C(c1ccco1)CCNC1CCN(CC1)c1cccc(c1)NC(=O)c1ccncc1
• InChI: InChI=1S/C30H31FN4O2/c31-24-8-6-22(7-9-24)28(29-5-2-20-37-29)12-17-33-25-13-18-35(19-14-25)27-4-1-3-26(21-27)34-30(36)23-10-15-32-16-11-23/h1-11,15-16,20-21,25,28,33H,12-14,17-19H2,(H,34,36)
• InChIKey: STHSDPFCZWRXFM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.917915
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3731458
• LogD (pH = 7.4): 1.9465451
• Log P: 4.6027813
• 摩尔折射率: 145.3161 cm^3
• 极化性: 54.331062 Å^3
• 极化表面积: 70.4 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: 4
• 质子供体: 2
• Log P: 4.65
• LOG S: -7.14
• 极化表面积: 70.4 Å^2
• 可自由旋转的化学键: 9