N-methyl-N-({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)-2,3-dihydro-1-benzothiophene-2-carboxamide

• ChemBase编号: 463871
• 分子式: C22H28N2O2S
• 平均质量: 384.53492
• 单一同位素质量: 384.18714915
• SMILES: C1(Sc2c(C1)cccc2)C(=O)N(CC1CCN(Cc2oc(cc2)C)CC1)C
• Canonical SMILES: Cc1ccc(o1)CN1CCC(CC1)CN(C(=O)C1Cc2c(S1)cccc2)C
• InChI: InChI=1S/C22H28N2O2S/c1-16-7-8-19(26-16)15-24-11-9-17(10-12-24)14-23(2)22(25)21-13-18-5-3-4-6-20(18)27-21/h3-8,17,21H,9-15H2,1-2H3
• InChIKey: HMTAUZNNWOYADA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)-2,3-dihydro-1-benzothiophene-2-carboxamide
• IUPAC传统名: N-methyl-N-({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)-2,3-dihydro-1-benzothiophene-2-carboxamide
• 别名: N-methyl-N-({1-[(5-methyl-2-furyl)methyl]piperidin-4-yl}methyl)-2,3-dihydro-1-benzothiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 18.474588
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.30006674
• LogD (pH = 7.4): 2.0593219
• Log P: 3.1320546
• 摩尔折射率: 112.1419 cm^3
• 极化性: 43.128765 Å^3
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.33
• LOG S: -4.85
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 5