N-{[3-(dimethylamino)phenyl]methyl}-4-(4-methylphenoxy)piperidine-4-carboxamide

• ChemBase编号: 328069
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: C1(C(=O)NCc2cc(N(C)C)ccc2)(Oc2ccc(cc2)C)CCNCC1
• Canonical SMILES: Cc1ccc(cc1)OC1(CCNCC1)C(=O)NCc1cccc(c1)N(C)C
• InChI: InChI=1S/C22H29N3O2/c1-17-7-9-20(10-8-17)27-22(11-13-23-14-12-22)21(26)24-16-18-5-4-6-19(15-18)25(2)3/h4-10,15,23H,11-14,16H2,1-3H3,(H,24,26)
• InChIKey: YFLGIHRYNAZHJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(dimethylamino)phenyl]methyl}-4-(4-methylphenoxy)piperidine-4-carboxamide
• IUPAC传统名: N-{[3-(dimethylamino)phenyl]methyl}-4-(4-methylphenoxy)piperidine-4-carboxamide
• 别名: N-[3-(dimethylamino)benzyl]-4-(4-methylphenoxy)piperidine-4-carboxamide

理论计算性质

JChem

• LogD (pH = 7.4): 0.75080377
• Log P: 2.928135
• 摩尔折射率: 109.6033 cm^3
• 极化性: 42.086876 Å^3
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.29593
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.3276754

Provided by Chembridge

• Log P: 2.88
• LOG S: -4.34
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 2