N-[3-(4-{[(2-methoxynaphthalen-1-yl)methyl]amino}piperidin-1-yl)phenyl]cyclopropanecarboxamide

• ChemBase编号: 839356
• 分子式: C27H31N3O2
• 平均质量: 429.55394
• 单一同位素质量: 429.24162725
• SMILES: c1(c2c(ccc1OC)cccc2)CNC1CCN(c2cc(NC(=O)C3CC3)ccc2)CC1
• Canonical SMILES: COc1ccc2c(c1CNC1CCN(CC1)c1cccc(c1)NC(=O)C1CC1)cccc2
• InChI: InChI=1S/C27H31N3O2/c1-32-26-12-11-19-5-2-3-8-24(19)25(26)18-28-21-13-15-30(16-14-21)23-7-4-6-22(17-23)29-27(31)20-9-10-20/h2-8,11-12,17,20-21,28H,9-10,13-16,18H2,1H3,(H,29,31)
• InChIKey: ZJAIYDKEEBZZKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(4-{[(2-methoxynaphthalen-1-yl)methyl]amino}piperidin-1-yl)phenyl]cyclopropanecarboxamide
• IUPAC传统名: N-[3-(4-{[(2-methoxynaphthalen-1-yl)methyl]amino}piperidin-1-yl)phenyl]cyclopropanecarboxamide
• 别名: N-[3-(4-{[(2-methoxy-1-naphthyl)methyl]amino}-1-piperidinyl)phenyl]cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.945223
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1352133
• LogD (pH = 7.4): 2.292536
• Log P: 4.298833
• 摩尔折射率: 130.4312 cm^3
• 极化性: 50.81068 Å^3
• 极化表面积: 53.6 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: 3
• 质子供体: 2
• Log P: 4.15
• LOG S: -6.05
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 6