4-methoxy-N-(4-{4-[(pyridin-2-ylmethyl)amino]piperidin-1-yl}phenyl)benzamide

• ChemBase编号: 452997
• 分子式: C25H28N4O2
• 平均质量: 416.51542
• 单一同位素质量: 416.22122616
• SMILES: C(=O)(Nc1ccc(N2CCC(NCc3ncccc3)CC2)cc1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)Nc1ccc(cc1)N1CCC(CC1)NCc1ccccn1
• InChI: InChI=1S/C25H28N4O2/c1-31-24-11-5-19(6-12-24)25(30)28-21-7-9-23(10-8-21)29-16-13-20(14-17-29)27-18-22-4-2-3-15-26-22/h2-12,15,20,27H,13-14,16-18H2,1H3,(H,28,30)
• InChIKey: SSQTUEJXIMCKTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-N-(4-{4-[(pyridin-2-ylmethyl)amino]piperidin-1-yl}phenyl)benzamide
• IUPAC传统名: 4-methoxy-N-(4-{4-[(pyridin-2-ylmethyl)amino]piperidin-1-yl}phenyl)benzamide
• 别名: 4-methoxy-N-(4-{4-[(2-pyridinylmethyl)amino]-1-piperidinyl}phenyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.348286
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.41320285
• LogD (pH = 7.4): 2.0802364
• Log P: 3.247534
• 摩尔折射率: 124.5732 cm^3
• 极化性: 47.139423 Å^3
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.9
• LOG S: -5.12
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 6