methyl 4-{[(1-methylpiperidin-4-yl)(pyridin-4-ylmethyl)amino]methyl}thiophene-2-carboxylate

• ChemBase编号: 776456
• 分子式: C19H25N3O2S
• 平均质量: 359.4857
• 单一同位素质量: 359.16674806
• SMILES: c1(scc(c1)CN(C1CCN(CC1)C)Cc1ccncc1)C(=O)OC
• Canonical SMILES: COC(=O)c1scc(c1)CN(C1CCN(CC1)C)Cc1ccncc1
• InChI: InChI=1S/C19H25N3O2S/c1-21-9-5-17(6-10-21)22(12-15-3-7-20-8-4-15)13-16-11-18(25-14-16)19(23)24-2/h3-4,7-8,11,14,17H,5-6,9-10,12-13H2,1-2H3
• InChIKey: WNUMCMZJCAJNBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{[(1-methylpiperidin-4-yl)(pyridin-4-ylmethyl)amino]methyl}thiophene-2-carboxylate
• IUPAC传统名: methyl 4-{[(1-methylpiperidin-4-yl)(pyridin-4-ylmethyl)amino]methyl}thiophene-2-carboxylate
• 别名: methyl 4-{[(1-methyl-4-piperidinyl)(4-pyridinylmethyl)amino]methyl}-2-thiophenecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.6453953
• LogD (pH = 7.4): 0.6422015
• Log P: 2.3646078
• 摩尔折射率: 101.4227 cm^3
• 极化性: 39.1671 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.53
• LOG S: -1.67
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 7