N1,N1-dimethyl-N3-[(3-methyl-1-benzofuran-2-yl)methyl]piperidine-1,3-dicarboxamide

• ChemBase编号: 681910
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: C(=O)(N1CC(C(=O)NCc2c(c3c(o2)cccc3)C)CCC1)N(C)C
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)N(C)C)NCc1oc2c(c1C)cccc2
• InChI: InChI=1S/C19H25N3O3/c1-13-15-8-4-5-9-16(15)25-17(13)11-20-18(23)14-7-6-10-22(12-14)19(24)21(2)3/h4-5,8-9,14H,6-7,10-12H2,1-3H3,(H,20,23)
• InChIKey: AYOSDHONYAAIBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N1,N1-dimethyl-N3-[(3-methyl-1-benzofuran-2-yl)methyl]piperidine-1,3-dicarboxamide
• IUPAC传统名: N1,N1-dimethyl-N3-[(3-methyl-1-benzofuran-2-yl)methyl]piperidine-1,3-dicarboxamide
• 别名: N~1~,N~1~-dimethyl-N~3~-[(3-methyl-1-benzofuran-2-yl)methyl]-1,3-piperidinedicarboxamide

理论计算性质

JChem

• Acid pKa: 13.998379
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.4936408
• LogD (pH = 7.4): 1.4936409
• Log P: 1.493641
• 摩尔折射率: 96.0486 cm^3
• 极化性: 37.703365 Å^3
• 极化表面积: 65.79 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.16
• LOG S: -3.55
• 极化表面积: 65.79 Å^2
• 可自由旋转的化学键: 3