1-[4-(2-methylphenoxy)piperidine-1-carbonyl]cyclopropane-1-carboxamide

• ChemBase编号: 582905
• 分子式: C17H22N2O3
• 平均质量: 302.36818
• 单一同位素质量: 302.16304257
• SMILES: C1(C(=O)N2CCC(Oc3c(C)cccc3)CC2)(CC1)C(=O)N
• Canonical SMILES: NC(=O)C1(CC1)C(=O)N1CCC(CC1)Oc1ccccc1C
• InChI: InChI=1S/C17H22N2O3/c1-12-4-2-3-5-14(12)22-13-6-10-19(11-7-13)16(21)17(8-9-17)15(18)20/h2-5,13H,6-11H2,1H3,(H2,18,20)
• InChIKey: WNLQMIAADICWJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2-methylphenoxy)piperidine-1-carbonyl]cyclopropane-1-carboxamide
• IUPAC传统名: 1-[4-(2-methylphenoxy)piperidine-1-carbonyl]cyclopropane-1-carboxamide
• 别名: 1-{[4-(2-methylphenoxy)-1-piperidinyl]carbonyl}cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.670034
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3032569
• LogD (pH = 7.4): 1.3032569
• Log P: 1.3032569
• 摩尔折射率: 82.7243 cm^3
• 极化性: 32.157433 Å^3
• 极化表面积: 72.63 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.91
• LOG S: -2.18
• 极化表面积: 72.63 Å^2
• 可自由旋转的化学键: 4