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

• ChemBase编号: 453428
• 分子式: C21H25ClN2O3S
• 平均质量: 420.9528
• 单一同位素质量: 420.12744135
• SMILES: s1c(ccc1CN1CCC(CCC(=O)Nc2cc3c(OCCO3)cc2)CC1)Cl
• Canonical SMILES: O=C(Nc1ccc2c(c1)OCCO2)CCC1CCN(CC1)Cc1ccc(s1)Cl
• InChI: InChI=1S/C21H25ClN2O3S/c22-20-5-3-17(28-20)14-24-9-7-15(8-10-24)1-6-21(25)23-16-2-4-18-19(13-16)27-12-11-26-18/h2-5,13,15H,1,6-12,14H2,(H,23,25)
• InChIKey: RNRXHWGEPYYDIK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.302239
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6637186
• LogD (pH = 7.4): 3.4369617
• Log P: 4.25128
• 摩尔折射率: 112.248 cm^3
• 极化性: 43.400597 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: 4.57
• LOG S: -5.3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6