N,N-dimethyl-2-[3-(naphthalene-2-carbonyl)piperidine-1-carbonyl]aniline

• ChemBase编号: 313249
• 分子式: C25H26N2O2
• 平均质量: 386.48614
• 单一同位素质量: 386.19942808
• SMILES: C(=O)(c1c(N(C)C)cccc1)N1CC(C(=O)c2cc3c(cc2)cccc3)CCC1
• Canonical SMILES: O=C(c1ccc2c(c1)cccc2)C1CCCN(C1)C(=O)c1ccccc1N(C)C
• InChI: InChI=1S/C25H26N2O2/c1-26(2)23-12-6-5-11-22(23)25(29)27-15-7-10-21(17-27)24(28)20-14-13-18-8-3-4-9-19(18)16-20/h3-6,8-9,11-14,16,21H,7,10,15,17H2,1-2H3
• InChIKey: XFTGZOIRMLTALR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-[3-(naphthalene-2-carbonyl)piperidine-1-carbonyl]aniline
• IUPAC传统名: N,N-dimethyl-2-[3-(naphthalene-2-carbonyl)piperidine-1-carbonyl]aniline
• 别名: {1-[2-(dimethylamino)benzoyl]-3-piperidinyl}(2-naphthyl)methanone

理论计算性质

JChem

• Acid pKa: 16.314077
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.3516808
• LogD (pH = 7.4): 4.3520117
• Log P: 4.352016
• 摩尔折射率: 117.8536 cm^3
• 极化性: 45.4994 Å^3
• 极化表面积: 40.62 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: 2
• 质子供体: 0
• Log P: 4.61
• LOG S: -5.47
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3