N-[(5-methylthiophen-2-yl)methyl]-1-[1-(propan-2-yl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase编号: 500408
• 分子式: C20H33N3OS
• 平均质量: 363.56052
• 单一同位素质量: 363.23443369
• SMILES: N1(CC(C(=O)NCc2sc(cc2)C)CCC1)C1CCN(CC1)C(C)C
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(C)C)NCc1ccc(s1)C
• InChI: InChI=1S/C20H33N3OS/c1-15(2)22-11-8-18(9-12-22)23-10-4-5-17(14-23)20(24)21-13-19-7-6-16(3)25-19/h6-7,15,17-18H,4-5,8-14H2,1-3H3,(H,21,24)
• InChIKey: FZAYENFNGWGNEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methylthiophen-2-yl)methyl]-1-[1-(propan-2-yl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC传统名: 1-(1-isopropylpiperidin-4-yl)-N-[(5-methylthiophen-2-yl)methyl]piperidine-3-carboxamide
• 别名: 1'-isopropyl-N-[(5-methyl-2-thienyl)methyl]-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.576686
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.6343884
• LogD (pH = 7.4): -0.17275082
• Log P: 2.9193254
• 摩尔折射率: 106.1122 cm^3
• 极化性: 41.16503 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: 2.98
• LOG S: -3.2
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 4