1-methyl-N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}piperidine-4-carboxamide

• ChemBase编号: 526376
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: c1(c(CNC(=O)C2CCN(CC2)C)cccn1)Oc1c(C)cccc1
• Canonical SMILES: CN1CCC(CC1)C(=O)NCc1cccnc1Oc1ccccc1C
• InChI: InChI=1S/C20H25N3O2/c1-15-6-3-4-8-18(15)25-20-17(7-5-11-21-20)14-22-19(24)16-9-12-23(2)13-10-16/h3-8,11,16H,9-10,12-14H2,1-2H3,(H,22,24)
• InChIKey: NUDOWJKVFUHSMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}piperidine-4-carboxamide
• IUPAC传统名: 1-methyl-N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}piperidine-4-carboxamide
• 别名: 1-methyl-N-{[2-(2-methylphenoxy)-3-pyridinyl]methyl}-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.2365675
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.36070573
• LogD (pH = 7.4): 1.2706137
• Log P: 2.7949803
• 摩尔折射率: 99.1401 cm^3
• 极化性: 38.26259 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.11
• LOG S: -3.12
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5