N-(2-{4-[(4-phenylpiperidin-1-yl)methyl]phenoxy}propyl)pyridine-3-carboxamide

• ChemBase编号: 337953
• 分子式: C27H31N3O2
• 平均质量: 429.55394
• 单一同位素质量: 429.24162725
• SMILES: C(=O)(c1cnccc1)NCC(Oc1ccc(CN2CCC(CC2)c2ccccc2)cc1)C
• Canonical SMILES: CC(Oc1ccc(cc1)CN1CCC(CC1)c1ccccc1)CNC(=O)c1cccnc1
• InChI: InChI=1S/C27H31N3O2/c1-21(18-29-27(31)25-8-5-15-28-19-25)32-26-11-9-22(10-12-26)20-30-16-13-24(14-17-30)23-6-3-2-4-7-23/h2-12,15,19,21,24H,13-14,16-18,20H2,1H3,(H,29,31)
• InChIKey: FKPUZFSDCPVJMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{4-[(4-phenylpiperidin-1-yl)methyl]phenoxy}propyl)pyridine-3-carboxamide
• IUPAC传统名: N-(2-{4-[(4-phenylpiperidin-1-yl)methyl]phenoxy}propyl)pyridine-3-carboxamide
• 别名: N-(2-{4-[(4-phenyl-1-piperidinyl)methyl]phenoxy}propyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 13.811688
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9024755
• LogD (pH = 7.4): 2.505862
• Log P: 4.1031003
• 摩尔折射率: 128.1755 cm^3
• 极化性: 49.437473 Å^3
• 极化表面积: 54.46 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: 4.84
• LOG S: -5.69
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 8