2-methyl-1-[4-({[4-methyl-4-(methylsulfanyl)pentan-2-yl]amino}methyl)piperidin-1-yl]propan-1-one

• ChemBase编号: 488074
• 分子式: C17H34N2OS
• 平均质量: 314.52966
• 单一同位素质量: 314.23918472
• SMILES: N1(C(=O)C(C)C)CCC(CNC(CC(SC)(C)C)C)CC1
• Canonical SMILES: CSC(CC(NCC1CCN(CC1)C(=O)C(C)C)C)(C)C
• InChI: InChI=1S/C17H34N2OS/c1-13(2)16(20)19-9-7-15(8-10-19)12-18-14(3)11-17(4,5)21-6/h13-15,18H,7-12H2,1-6H3
• InChIKey: BNJKCMMVWFYNLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-1-[4-({[4-methyl-4-(methylsulfanyl)pentan-2-yl]amino}methyl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 2-methyl-1-[4-({[4-methyl-4-(methylsulfanyl)pentan-2-yl]amino}methyl)piperidin-1-yl]propan-1-one
• 别名: N-[(1-isobutyrylpiperidin-4-yl)methyl]-4-methyl-4-(methylthio)pentan-2-amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.5562291
• LogD (pH = 7.4): -0.22302258
• Log P: 2.679352
• 摩尔折射率: 93.8466 cm^3
• 极化性: 37.116364 Å^3
• 极化表面积: 32.34 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: 2
• 质子供体: 1
• Log P: 1.88
• LOG S: -3.1
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 7