N-[3-(4-{methyl[2-(4-methylphenoxy)ethyl]amino}piperidin-1-yl)phenyl]pyridine-3-carboxamide

• ChemBase编号: 366636
• 分子式: C27H32N4O2
• 平均质量: 444.56858
• 单一同位素质量: 444.25252628
• SMILES: C(=O)(c1cnccc1)Nc1cc(N2CCC(CC2)N(CCOc2ccc(cc2)C)C)ccc1
• Canonical SMILES: CN(C1CCN(CC1)c1cccc(c1)NC(=O)c1cccnc1)CCOc1ccc(cc1)C
• InChI: InChI=1S/C27H32N4O2/c1-21-8-10-26(11-9-21)33-18-17-30(2)24-12-15-31(16-13-24)25-7-3-6-23(19-25)29-27(32)22-5-4-14-28-20-22/h3-11,14,19-20,24H,12-13,15-18H2,1-2H3,(H,29,32)
• InChIKey: BMCDENQESVHHPC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.693352
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.78859144
• LogD (pH = 7.4): 2.1812558
• Log P: 4.139779
• 摩尔折射率: 134.9077 cm^3
• 极化性: 50.756706 Å^3
• 极化表面积: 57.7 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: 4
• 质子供体: 1
• Log P: 4.59
• LOG S: -5.62
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 8