N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-{1-[(5-methylthiophen-2-yl)methyl]piperidin-4-yl}propanamide

• ChemBase编号: 761837
• 分子式: C22H28N2O3S
• 平均质量: 400.53432
• 单一同位素质量: 400.18206377
• SMILES: s1c(ccc1C)CN1CCC(CCC(=O)Nc2cc3c(OCCO3)cc2)CC1
• Canonical SMILES: O=C(Nc1ccc2c(c1)OCCO2)CCC1CCN(CC1)Cc1ccc(s1)C
• InChI: InChI=1S/C22H28N2O3S/c1-16-2-5-19(28-16)15-24-10-8-17(9-11-24)3-7-22(25)23-18-4-6-20-21(14-18)27-13-12-26-20/h2,4-6,14,17H,3,7-13,15H2,1H3,(H,23,25)
• InChIKey: VEGYJDCHIRSWKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-{1-[(5-methylthiophen-2-yl)methyl]piperidin-4-yl}propanamide
• IUPAC传统名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-{1-[(5-methylthiophen-2-yl)methyl]piperidin-4-yl}propanamide
• 别名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-{1-[(5-methyl-2-thienyl)methyl]-4-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 14.302245
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7560749
• LogD (pH = 7.4): 2.0816364
• Log P: 4.1271
• 摩尔折射率: 113.3396 cm^3
• 极化性: 43.212757 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: 4.32
• LOG S: -5.11
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6