N3-[2-(3-methoxyphenyl)ethyl]-N1,N1-dimethylpiperidine-1,3-dicarboxamide

• ChemBase编号: 436439
• 分子式: C18H27N3O3
• 平均质量: 333.42528
• 单一同位素质量: 333.20524174
• SMILES: C(=O)(N1CC(C(=O)NCCc2cc(OC)ccc2)CCC1)N(C)C
• Canonical SMILES: COc1cccc(c1)CCNC(=O)C1CCCN(C1)C(=O)N(C)C
• InChI: InChI=1S/C18H27N3O3/c1-20(2)18(23)21-11-5-7-15(13-21)17(22)19-10-9-14-6-4-8-16(12-14)24-3/h4,6,8,12,15H,5,7,9-11,13H2,1-3H3,(H,19,22)
• InChIKey: LXLAGCLQGGQSJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-[2-(3-methoxyphenyl)ethyl]-N1,N1-dimethylpiperidine-1,3-dicarboxamide
• IUPAC传统名: N3-[2-(3-methoxyphenyl)ethyl]-N1,N1-dimethylpiperidine-1,3-dicarboxamide
• 别名: N~3~-[2-(3-methoxyphenyl)ethyl]-N~1~,N~1~-dimethyl-1,3-piperidinedicarboxamide

理论计算性质

JChem

• Acid pKa: 15.706286
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0320848
• LogD (pH = 7.4): 1.0320851
• Log P: 1.0320851
• 摩尔折射率: 93.507 cm^3
• 极化性: 35.935284 Å^3
• 极化表面积: 61.88 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: 3
• 质子供体: 1
• Log P: 1.55
• LOG S: -2.96
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5