3-(aminomethyl)-N-(4-phenoxyphenyl)piperidine-1-carboxamide

• ChemBase编号: 407501
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: C(=O)(N1CC(CN)CCC1)Nc1ccc(Oc2ccccc2)cc1
• Canonical SMILES: NCC1CCCN(C1)C(=O)Nc1ccc(cc1)Oc1ccccc1
• InChI: InChI=1S/C19H23N3O2/c20-13-15-5-4-12-22(14-15)19(23)21-16-8-10-18(11-9-16)24-17-6-2-1-3-7-17/h1-3,6-11,15H,4-5,12-14,20H2,(H,21,23)
• InChIKey: HBGRYZMJYHXFEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(aminomethyl)-N-(4-phenoxyphenyl)piperidine-1-carboxamide
• IUPAC传统名: 3-(aminomethyl)-N-(4-phenoxyphenyl)piperidine-1-carboxamide
• 别名: 3-(aminomethyl)-N-(4-phenoxyphenyl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.888509
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -0.47092322
• LogD (pH = 7.4): 0.24229658
• Log P: 2.5383852
• 摩尔折射率: 95.7329 cm^3
• 极化性: 36.67701 Å^3
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.37
• LOG S: -3.6
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 4