1-{2-[(3-methyl-5-propyl-1-benzofuran-2-yl)formamido]ethyl}piperidine-3-carboxamide

• ChemBase编号: 383904
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: c1(c(c2c(o1)ccc(c2)CCC)C)C(=O)NCCN1CC(C(=O)N)CCC1
• Canonical SMILES: CCCc1ccc2c(c1)c(C)c(o2)C(=O)NCCN1CCCC(C1)C(=O)N
• InChI: InChI=1S/C21H29N3O3/c1-3-5-15-7-8-18-17(12-15)14(2)19(27-18)21(26)23-9-11-24-10-4-6-16(13-24)20(22)25/h7-8,12,16H,3-6,9-11,13H2,1-2H3,(H2,22,25)(H,23,26)
• InChIKey: JEFDBGNKHOZAFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(3-methyl-5-propyl-1-benzofuran-2-yl)formamido]ethyl}piperidine-3-carboxamide
• IUPAC传统名: 1-{2-[(3-methyl-5-propyl-1-benzofuran-2-yl)formamido]ethyl}piperidine-3-carboxamide
• 别名: 1-(2-{[(3-methyl-5-propyl-1-benzofuran-2-yl)carbonyl]amino}ethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.978409
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.08633855
• LogD (pH = 7.4): 1.8408648
• Log P: 2.4833868
• 摩尔折射率: 106.1053 cm^3
• 极化性: 41.49325 Å^3
• 极化表面积: 88.57 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.27
• LOG S: -3.19
• 极化表面积: 88.57 Å^2
• 可自由旋转的化学键: 5