N-[(2-methoxyphenyl)methyl]-4-(4-methylphenoxy)piperidine-4-carboxamide

• ChemBase编号: 576506
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: C1(C(=O)NCc2c(OC)cccc2)(Oc2ccc(cc2)C)CCNCC1
• Canonical SMILES: COc1ccccc1CNC(=O)C1(CCNCC1)Oc1ccc(cc1)C
• InChI: InChI=1S/C21H26N2O3/c1-16-7-9-18(10-8-16)26-21(11-13-22-14-12-21)20(24)23-15-17-5-3-4-6-19(17)25-2/h3-10,22H,11-15H2,1-2H3,(H,23,24)
• InChIKey: BSYUQSSEJGWWCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-methoxyphenyl)methyl]-4-(4-methylphenoxy)piperidine-4-carboxamide
• IUPAC传统名: N-[(2-methoxyphenyl)methyl]-4-(4-methylphenoxy)piperidine-4-carboxamide
• 别名: N-(2-methoxybenzyl)-4-(4-methylphenoxy)piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.880643
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.5247397
• LogD (pH = 7.4): 0.4860258
• Log P: 2.6624198
• 摩尔折射率: 101.6379 cm^3
• 极化性: 39.77518 Å^3
• 极化表面积: 59.59 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: 4
• 质子供体: 2
• Log P: 2.63
• LOG S: -4.03
• 极化表面积: 59.59 Å^2
• 可自由旋转的化学键: 6