N-[2-(3-hydroxypiperidin-1-yl)ethyl]-3,6,7-trimethyl-1-benzofuran-2-carboxamide

• ChemBase编号: 407857
• 分子式: C19H26N2O3
• 平均质量: 330.42134
• 单一同位素质量: 330.1943427
• SMILES: c1(oc2c(c1C)ccc(c2C)C)C(=O)NCCN1CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)CCNC(=O)c1oc2c(c1C)ccc(c2C)C
• InChI: InChI=1S/C19H26N2O3/c1-12-6-7-16-14(3)18(24-17(16)13(12)2)19(23)20-8-10-21-9-4-5-15(22)11-21/h6-7,15,22H,4-5,8-11H2,1-3H3,(H,20,23)
• InChIKey: APXZOCUGSISNJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-hydroxypiperidin-1-yl)ethyl]-3,6,7-trimethyl-1-benzofuran-2-carboxamide
• IUPAC传统名: N-[2-(3-hydroxypiperidin-1-yl)ethyl]-3,6,7-trimethyl-1-benzofuran-2-carboxamide
• 别名: N-[2-(3-hydroxy-1-piperidinyl)ethyl]-3,6,7-trimethyl-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.735672
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.48244977
• LogD (pH = 7.4): 2.114381
• Log P: 2.461058
• 摩尔折射率: 95.3979 cm^3
• 极化性: 37.14453 Å^3
• 极化表面积: 65.71 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: 2
• Log P: 2.93
• LOG S: -3.92
• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 4