N-{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}-3-methylpiperidine-3-carboxamide

• ChemBase编号: 730099
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: c1(c(CNC(=O)C2(CNCCC2)C)cccn1)Oc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1Oc1ncccc1CNC(=O)C1(C)CCCNC1
• InChI: InChI=1S/C20H25N3O3/c1-20(10-6-11-21-14-20)19(24)23-13-15-7-5-12-22-18(15)26-17-9-4-3-8-16(17)25-2/h3-5,7-9,12,21H,6,10-11,13-14H2,1-2H3,(H,23,24)
• InChIKey: APSBIJKKDIZFPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}-3-methylpiperidine-3-carboxamide
• IUPAC传统名: N-{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}-3-methylpiperidine-3-carboxamide
• 别名: N-{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}-3-methylpiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.952022
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.7494243
• LogD (pH = 7.4): 0.14569534
• Log P: 2.4527614
• 摩尔折射率: 99.6144 cm^3
• 极化性: 39.01371 Å^3
• 极化表面积: 72.48 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.41
• LOG S: -2.14
• 极化表面积: 72.48 Å^2
• 可自由旋转的化学键: 6