N1,N1-dimethyl-N3-[3-(3-methylphenyl)propyl]piperidine-1,3-dicarboxamide

• ChemBase编号: 575529
• 分子式: C19H29N3O2
• 平均质量: 331.45246
• 单一同位素质量: 331.22597718
• SMILES: C(=O)(N1CC(C(=O)NCCCc2cc(ccc2)C)CCC1)N(C)C
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)N(C)C)NCCCc1cccc(c1)C
• InChI: InChI=1S/C19H29N3O2/c1-15-7-4-8-16(13-15)9-5-11-20-18(23)17-10-6-12-22(14-17)19(24)21(2)3/h4,7-8,13,17H,5-6,9-12,14H2,1-3H3,(H,20,23)
• InChIKey: XRNLGDNKHKIYCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N1,N1-dimethyl-N3-[3-(3-methylphenyl)propyl]piperidine-1,3-dicarboxamide
• IUPAC传统名: N1,N1-dimethyl-N3-[3-(3-methylphenyl)propyl]piperidine-1,3-dicarboxamide
• 别名: N~1~,N~1~-dimethyl-N~3~-[3-(3-methylphenyl)propyl]-1,3-piperidinedicarboxamide

理论计算性质

JChem

• Acid pKa: 16.03022
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.147746
• LogD (pH = 7.4): 2.1477463
• Log P: 2.1477463
• 摩尔折射率: 96.686 cm^3
• 极化性: 37.013607 Å^3
• 极化表面积: 52.65 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: 2
• 质子供体: 1
• Log P: 2.54
• LOG S: -3.79
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5