1-(4-{methyl[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino}piperidin-1-yl)ethan-1-one

• ChemBase编号: 714328
• 分子式: C14H23N3OS
• 平均质量: 281.41692
• 单一同位素质量: 281.15618337
• SMILES: N1(C(=O)C)CCC(CC1)N(CCc1c(ncs1)C)C
• Canonical SMILES: CN(C1CCN(CC1)C(=O)C)CCc1scnc1C
• InChI: InChI=1S/C14H23N3OS/c1-11-14(19-10-15-11)6-7-16(3)13-4-8-17(9-5-13)12(2)18/h10,13H,4-9H2,1-3H3
• InChIKey: RPGHAQGKGILYPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{methyl[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino}piperidin-1-yl)ethan-1-one
• IUPAC传统名: 1-(4-{methyl[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino}piperidin-1-yl)ethanone
• 别名: 1-acetyl-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]piperidin-4-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.941485
• LogD (pH = 7.4): -1.5049685
• Log P: 0.37960663
• 摩尔折射率: 78.7724 cm^3
• 极化性: 30.209806 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: -0.43
• LOG S: -2.19
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4