N-methyl-N-({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)-5-(pyrrolidin-2-yl)thiophene-2-carboxamide

• ChemBase编号: 818716
• 分子式: C22H31N3O2S
• 平均质量: 401.56544
• 单一同位素质量: 401.21369825
• SMILES: c1(sc(cc1)C1NCCC1)C(=O)N(CC1CCN(Cc2oc(cc2)C)CC1)C
• Canonical SMILES: Cc1ccc(o1)CN1CCC(CC1)CN(C(=O)c1ccc(s1)C1CCCN1)C
• InChI: InChI=1S/C22H31N3O2S/c1-16-5-6-18(27-16)15-25-12-9-17(10-13-25)14-24(2)22(26)21-8-7-20(28-21)19-4-3-11-23-19/h5-8,17,19,23H,3-4,9-15H2,1-2H3
• InChIKey: PIBLNWKDYAXPPE-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)-5-(pyrrolidin-2-yl)thiophene-2-carboxamide
• IUPAC传统名: N-methyl-N-({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)-5-(pyrrolidin-2-yl)thiophene-2-carboxamide
• 别名: N-methyl-N-({1-[(5-methyl-2-furyl)methyl]piperidin-4-yl}methyl)-5-pyrrolidin-2-ylthiophene-2-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.1833174
• LogD (pH = 7.4): -0.28235883
• Log P: 2.8121603
• 摩尔折射率: 114.4853 cm^3
• 极化性: 43.745953 Å^3
• 极化表面积: 48.72 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: 2.23
• LOG S: -4.03
• 极化表面积: 48.72 Å^2
• 可自由旋转的化学键: 6