2-methoxy-N-(3-{4-[(pyridin-3-ylmethyl)amino]piperidin-1-yl}phenyl)benzamide

• ChemBase编号: 368174
• 分子式: C25H28N4O2
• 平均质量: 416.51542
• 单一同位素质量: 416.22122616
• SMILES: C(=O)(c1c(OC)cccc1)Nc1cc(N2CCC(NCc3cnccc3)CC2)ccc1
• Canonical SMILES: COc1ccccc1C(=O)Nc1cccc(c1)N1CCC(CC1)NCc1cccnc1
• InChI: InChI=1S/C25H28N4O2/c1-31-24-10-3-2-9-23(24)25(30)28-21-7-4-8-22(16-21)29-14-11-20(12-15-29)27-18-19-6-5-13-26-17-19/h2-10,13,16-17,20,27H,11-12,14-15,18H2,1H3,(H,28,30)
• InChIKey: IBMGOSSQQBTZNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-(3-{4-[(pyridin-3-ylmethyl)amino]piperidin-1-yl}phenyl)benzamide
• IUPAC传统名: 2-methoxy-N-(3-{4-[(pyridin-3-ylmethyl)amino]piperidin-1-yl}phenyl)benzamide
• 别名: 2-methoxy-N-(3-{4-[(3-pyridinylmethyl)amino]-1-piperidinyl}phenyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.982449
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.022423059
• LogD (pH = 7.4): 1.2660208
• Log P: 3.166062
• 摩尔折射率: 125.0954 cm^3
• 极化性: 47.142376 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: 2.83
• LOG S: -5.0
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 6