2-(methylsulfanyl)-1-(3-{[4-(propan-2-yl)phenyl]amino}piperidin-1-yl)ethan-1-one

• ChemBase编号: 416311
• 分子式: C17H26N2OS
• 平均质量: 306.46614
• 单一同位素质量: 306.17658446
• SMILES: N1(C(=O)CSC)CC(Nc2ccc(cc2)C(C)C)CCC1
• Canonical SMILES: CSCC(=O)N1CCCC(C1)Nc1ccc(cc1)C(C)C
• InChI: InChI=1S/C17H26N2OS/c1-13(2)14-6-8-15(9-7-14)18-16-5-4-10-19(11-16)17(20)12-21-3/h6-9,13,16,18H,4-5,10-12H2,1-3H3
• InChIKey: XKFUIFMPHUMDSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(methylsulfanyl)-1-(3-{[4-(propan-2-yl)phenyl]amino}piperidin-1-yl)ethan-1-one
• IUPAC传统名: 1-{3-[(4-isopropylphenyl)amino]piperidin-1-yl}-2-(methylsulfanyl)ethanone
• 别名: N-(4-isopropylphenyl)-1-[(methylthio)acetyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.9348931
• LogD (pH = 7.4): 3.0145936
• Log P: 3.015711
• 摩尔折射率: 92.4243 cm^3
• 极化性: 35.193787 Å^3
• 极化表面积: 32.34 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: 1
• 质子供体: 1
• Log P: 3.81
• LOG S: -4.55
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 3