4-(4-{[1-(6-methoxynaphthalen-2-yl)ethyl]amino}piperidin-1-yl)-N-(pyridin-3-ylmethyl)benzamide

• ChemBase编号: 681754
• 分子式: C31H34N4O2
• 平均质量: 494.62726
• 单一同位素质量: 494.26817635
• SMILES: N1(c2ccc(C(=O)NCc3cnccc3)cc2)CCC(NC(c2cc3c(cc(cc3)OC)cc2)C)CC1
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)C(NC1CCN(CC1)c1ccc(cc1)C(=O)NCc1cccnc1)C
• InChI: InChI=1S/C31H34N4O2/c1-22(25-5-6-27-19-30(37-2)12-9-26(27)18-25)34-28-13-16-35(17-14-28)29-10-7-24(8-11-29)31(36)33-21-23-4-3-15-32-20-23/h3-12,15,18-20,22,28,34H,13-14,16-17,21H2,1-2H3,(H,33,36)
• InChIKey: BURWPJWYERAGJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{[1-(6-methoxynaphthalen-2-yl)ethyl]amino}piperidin-1-yl)-N-(pyridin-3-ylmethyl)benzamide
• IUPAC传统名: 4-(4-{[1-(6-methoxynaphthalen-2-yl)ethyl]amino}piperidin-1-yl)-N-(pyridin-3-ylmethyl)benzamide
• 别名: 4-(4-{[1-(6-methoxy-2-naphthyl)ethyl]amino}-1-piperidinyl)-N-(3-pyridinylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.607461
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.99367505
• LogD (pH = 7.4): 1.8552328
• Log P: 4.2790184
• 摩尔折射率: 149.0186 cm^3
• 极化性: 58.18546 Å^3
• 极化表面积: 66.49 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: 2
• Log P: 4.47
• LOG S: -6.84
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 7