N-methyl-4-(4-methylphenoxy)-N-(oxan-2-ylmethyl)piperidine-4-carboxamide

• ChemBase编号: 557932
• 分子式: C20H30N2O3
• 平均质量: 346.4638
• 单一同位素质量: 346.22564283
• SMILES: C(=O)(C1(Oc2ccc(cc2)C)CCNCC1)N(CC1OCCCC1)C
• Canonical SMILES: Cc1ccc(cc1)OC1(CCNCC1)C(=O)N(CC1CCCCO1)C
• InChI: InChI=1S/C20H30N2O3/c1-16-6-8-17(9-7-16)25-20(10-12-21-13-11-20)19(23)22(2)15-18-5-3-4-14-24-18/h6-9,18,21H,3-5,10-15H2,1-2H3
• InChIKey: HIIPHNZWZYTIRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-4-(4-methylphenoxy)-N-(oxan-2-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: N-methyl-4-(4-methylphenoxy)-N-(oxan-2-ylmethyl)piperidine-4-carboxamide
• 别名: N-methyl-4-(4-methylphenoxy)-N-(tetrahydro-2H-pyran-2-ylmethyl)piperidine-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0047067
• LogD (pH = 7.4): 0.006065718
• Log P: 2.1824517
• 摩尔折射率: 98.3145 cm^3
• 极化性: 38.677715 Å^3
• 极化表面积: 50.8 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: 2.65
• LOG S: -3.99
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 5