N-cyclopropyl-3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-3-yl]propanamide

• ChemBase编号: 403057
• 分子式: C20H28N2O3
• 平均质量: 344.44792
• 单一同位素质量: 344.20999277
• SMILES: N1(Cc2cc3c(OCCO3)cc2)CC(CCC(=O)NC2CC2)CCC1
• Canonical SMILES: O=C(NC1CC1)CCC1CCCN(C1)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C20H28N2O3/c23-20(21-17-5-6-17)8-4-15-2-1-9-22(13-15)14-16-3-7-18-19(12-16)25-11-10-24-18/h3,7,12,15,17H,1-2,4-6,8-11,13-14H2,(H,21,23)
• InChIKey: YNMWXXXMMRUHES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-3-yl]propanamide
• IUPAC传统名: N-cyclopropyl-3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-3-yl]propanamide
• 别名: N-cyclopropyl-3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-piperidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.70577
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6966037
• LogD (pH = 7.4): 1.0684942
• Log P: 2.0943077
• 摩尔折射率: 96.9692 cm^3
• 极化性: 38.008377 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.19
• LOG S: -3.16
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6