N-(2-methyl-1-benzofuran-5-yl)-2-[2-(morpholin-4-yl)ethyl]piperidine-1-carboxamide

• ChemBase编号: 701626
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: C(=O)(N1C(CCN2CCOCC2)CCCC1)Nc1cc2cc(oc2cc1)C
• Canonical SMILES: O=C(N1CCCCC1CCN1CCOCC1)Nc1ccc2c(c1)cc(o2)C
• InChI: InChI=1S/C21H29N3O3/c1-16-14-17-15-18(5-6-20(17)27-16)22-21(25)24-8-3-2-4-19(24)7-9-23-10-12-26-13-11-23/h5-6,14-15,19H,2-4,7-13H2,1H3,(H,22,25)
• InChIKey: CHCZVAFGKKCKHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methyl-1-benzofuran-5-yl)-2-[2-(morpholin-4-yl)ethyl]piperidine-1-carboxamide
• IUPAC传统名: N-(2-methyl-1-benzofuran-5-yl)-2-[2-(morpholin-4-yl)ethyl]piperidine-1-carboxamide
• 别名: N-(2-methyl-1-benzofuran-5-yl)-2-(2-morpholin-4-ylethyl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.136216
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.86239654
• LogD (pH = 7.4): 2.2821393
• Log P: 2.4536846
• 摩尔折射率: 107.1531 cm^3
• 极化性: 41.657753 Å^3
• 极化表面积: 57.95 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: 4
• 质子供体: 1
• Log P: 2.53
• LOG S: -4.07
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 4