N-({4-[2-(piperidin-1-yl)ethoxy]phenyl}methyl)-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide

• ChemBase编号: 575342
• 分子式: C25H29N3O2S
• 平均质量: 435.58166
• 单一同位素质量: 435.19804818
• SMILES: N(C(=O)c1sccc1)(Cc1ncccc1)Cc1ccc(cc1)OCCN1CCCCC1
• Canonical SMILES: O=C(c1cccs1)N(Cc1ccccn1)Cc1ccc(cc1)OCCN1CCCCC1
• InChI: InChI=1S/C25H29N3O2S/c29-25(24-8-6-18-31-24)28(20-22-7-2-3-13-26-22)19-21-9-11-23(12-10-21)30-17-16-27-14-4-1-5-15-27/h2-3,6-13,18H,1,4-5,14-17,19-20H2
• InChIKey: BGPFJDLKCCMXNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({4-[2-(piperidin-1-yl)ethoxy]phenyl}methyl)-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide
• IUPAC传统名: N-({4-[2-(piperidin-1-yl)ethoxy]phenyl}methyl)-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide
• 别名: N-{4-[2-(1-piperidinyl)ethoxy]benzyl}-N-(2-pyridinylmethyl)-2-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0683348
• LogD (pH = 7.4): 2.7402613
• Log P: 4.2082047
• 摩尔折射率: 124.9901 cm^3
• 极化性: 48.158997 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.49
• LOG S: -4.23
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 9