N-({1-[(1,4-dimethylpiperidin-4-yl)methyl]piperidin-3-yl}methyl)thiophene-3-carboxamide

• ChemBase编号: 711544
• 分子式: C19H31N3OS
• 平均质量: 349.53394
• 单一同位素质量: 349.21878363
• SMILES: c1(C(=O)NCC2CN(CC3(CCN(CC3)C)C)CCC2)cscc1
• Canonical SMILES: CN1CCC(CC1)(C)CN1CCCC(C1)CNC(=O)c1cscc1
• InChI: InChI=1S/C19H31N3OS/c1-19(6-9-21(2)10-7-19)15-22-8-3-4-16(13-22)12-20-18(23)17-5-11-24-14-17/h5,11,14,16H,3-4,6-10,12-13,15H2,1-2H3,(H,20,23)
• InChIKey: OANCWTSFQLAOGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(1,4-dimethylpiperidin-4-yl)methyl]piperidin-3-yl}methyl)thiophene-3-carboxamide
• IUPAC传统名: N-({1-[(1,4-dimethylpiperidin-4-yl)methyl]piperidin-3-yl}methyl)thiophene-3-carboxamide
• 别名: N-({1-[(1,4-dimethylpiperidin-4-yl)methyl]piperidin-3-yl}methyl)thiophene-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.957788
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -4.3706083
• LogD (pH = 7.4): -1.7440759
• Log P: 2.2223754
• 摩尔折射率: 101.9764 cm^3
• 极化性: 39.19839 Å^3
• 极化表面积: 35.58 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: 1
• Log P: 2.86
• LOG S: -4.19
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 5