1-(1-{[4-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}piperidin-4-yl)-N-(propan-2-yl)piperidine-4-carboxamide

• ChemBase编号: 681725
• 分子式: C25H42N4OS
• 平均质量: 446.69218
• 单一同位素质量: 446.30793298
• SMILES: c1(cc(sc1)CN1CCC(N2CCC(C(=O)NC(C)C)CC2)CC1)CN1CCCCC1
• Canonical SMILES: CC(NC(=O)C1CCN(CC1)C1CCN(CC1)Cc1scc(c1)CN1CCCCC1)C
• InChI: InChI=1S/C25H42N4OS/c1-20(2)26-25(30)22-6-14-29(15-7-22)23-8-12-28(13-9-23)18-24-16-21(19-31-24)17-27-10-4-3-5-11-27/h16,19-20,22-23H,3-15,17-18H2,1-2H3,(H,26,30)
• InChIKey: FJNMPAOLMDGKFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{[4-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}piperidin-4-yl)-N-(propan-2-yl)piperidine-4-carboxamide
• IUPAC传统名: N-isopropyl-1-(1-{[4-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}piperidin-4-yl)piperidine-4-carboxamide
• 别名: N-isopropyl-1'-{[4-(1-piperidinylmethyl)-2-thienyl]methyl}-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.994188
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.566982
• LogD (pH = 7.4): -0.8223553
• Log P: 2.90932
• 摩尔折射率: 131.8946 cm^3
• 极化性: 51.251755 Å^3
• 极化表面积: 38.82 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: 4
• 质子供体: 1
• Log P: 2.08
• LOG S: -2.82
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 6