N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-5-(methoxymethyl)-N-methylthiophene-2-carboxamide

• ChemBase编号: 577317
• 分子式: C22H28N2O2S
• 平均质量: 384.53492
• 单一同位素质量: 384.18714915
• SMILES: c1(C(=O)N(C2CN(C3Cc4c(C3)cccc4)CCC2)C)sc(cc1)COC
• Canonical SMILES: COCc1ccc(s1)C(=O)N(C1CCCN(C1)C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C22H28N2O2S/c1-23(22(25)21-10-9-20(27-21)15-26-2)18-8-5-11-24(14-18)19-12-16-6-3-4-7-17(16)13-19/h3-4,6-7,9-10,18-19H,5,8,11-15H2,1-2H3
• InChIKey: SKTMTGSXBWFCJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-5-(methoxymethyl)-N-methylthiophene-2-carboxamide
• IUPAC传统名: N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-5-(methoxymethyl)-N-methylthiophene-2-carboxamide
• 别名: N-[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]-5-(methoxymethyl)-N-methyl-2-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0596548
• LogD (pH = 7.4): 2.8306327
• Log P: 3.7893348
• 摩尔折射率: 110.7486 cm^3
• 极化性: 42.282173 Å^3
• 极化表面积: 32.78 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: 3.13
• LOG S: -4.14
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4