N,N-dimethyl-3-{[3-(1-methylpiperidin-2-yl)propanamido]methyl}benzamide

• ChemBase编号: 316188
• 分子式: C19H29N3O2
• 平均质量: 331.45246
• 单一同位素质量: 331.22597718
• SMILES: C(=O)(c1cc(CNC(=O)CCC2N(C)CCCC2)ccc1)N(C)C
• Canonical SMILES: O=C(NCc1cccc(c1)C(=O)N(C)C)CCC1CCCCN1C
• InChI: InChI=1S/C19H29N3O2/c1-21(2)19(24)16-8-6-7-15(13-16)14-20-18(23)11-10-17-9-4-5-12-22(17)3/h6-8,13,17H,4-5,9-12,14H2,1-3H3,(H,20,23)
• InChIKey: MASSIRGRJLRDTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-3-{[3-(1-methylpiperidin-2-yl)propanamido]methyl}benzamide
• IUPAC传统名: N,N-dimethyl-3-{[3-(1-methylpiperidin-2-yl)propanamido]methyl}benzamide
• 别名: N,N-dimethyl-3-({[3-(1-methyl-2-piperidinyl)propanoyl]amino}methyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.699737
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.8445433
• LogD (pH = 7.4): -0.56738186
• Log P: 1.5431589
• 摩尔折射率: 97.5426 cm^3
• 极化性: 37.258896 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.32
• LOG S: -3.2
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6