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

• ChemBase编号: 361026
• 分子式: C30H32N4O2
• 平均质量: 480.60068
• 单一同位素质量: 480.25252628
• SMILES: C(=O)(c1cnccc1)Nc1cc(N2CCC(CC2)NCCC(c2occc2)c2ccccc2)ccc1
• Canonical SMILES: O=C(c1cccnc1)Nc1cccc(c1)N1CCC(CC1)NCCC(c1ccco1)c1ccccc1
• InChI: InChI=1S/C30H32N4O2/c35-30(24-9-5-16-31-22-24)33-26-10-4-11-27(21-26)34-18-14-25(15-19-34)32-17-13-28(29-12-6-20-36-29)23-7-2-1-3-8-23/h1-12,16,20-22,25,28,32H,13-15,17-19H2,(H,33,35)
• InChIKey: CCLNOQVEZJHIJC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.693466
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.226848
• LogD (pH = 7.4): 1.8060623
• Log P: 4.460079
• 摩尔折射率: 145.0997 cm^3
• 极化性: 54.696896 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: 4.5
• LOG S: -6.77
• 极化表面积: 70.4 Å^2
• 可自由旋转的化学键: 9