3-[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-4-yl]-N-(oxolan-2-ylmethyl)propanamide

• ChemBase编号: 665908
• 分子式: C22H32N2O3
• 平均质量: 372.50108
• 单一同位素质量: 372.24129289
• SMILES: N1(Cc2cc3c(OCC3)cc2)CCC(CCC(=O)NCC2OCCC2)CC1
• Canonical SMILES: O=C(NCC1CCCO1)CCC1CCN(CC1)Cc1ccc2c(c1)CCO2
• InChI: InChI=1S/C22H32N2O3/c25-22(23-15-20-2-1-12-26-20)6-4-17-7-10-24(11-8-17)16-18-3-5-21-19(14-18)9-13-27-21/h3,5,14,17,20H,1-2,4,6-13,15-16H2,(H,23,25)
• InChIKey: MSUZYJBRWYRMCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-4-yl]-N-(oxolan-2-ylmethyl)propanamide
• IUPAC传统名: 3-[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-4-yl]-N-(oxolan-2-ylmethyl)propanamide
• 别名: 3-[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-piperidinyl]-N-(tetrahydro-2-furanylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.840688
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.83159226
• LogD (pH = 7.4): 0.7884703
• Log P: 2.338463
• 摩尔折射率: 106.9051 cm^3
• 极化性: 41.627213 Å^3
• 极化表面积: 50.8 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: 1
• Log P: 2.82
• LOG S: -3.49
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 7