2-methyl-1-(4-{[(3-methylphenyl)(thiophen-2-yl)methyl]amino}piperidin-1-yl)propan-1-one

• ChemBase编号: 705013
• 分子式: C21H28N2OS
• 平均质量: 356.52482
• 单一同位素质量: 356.19223453
• SMILES: N1(C(=O)C(C)C)CCC(NC(c2sccc2)c2cc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(c1)C(c1cccs1)NC1CCN(CC1)C(=O)C(C)C
• InChI: InChI=1S/C21H28N2OS/c1-15(2)21(24)23-11-9-18(10-12-23)22-20(19-8-5-13-25-19)17-7-4-6-16(3)14-17/h4-8,13-15,18,20,22H,9-12H2,1-3H3
• InChIKey: PZGMZQCQFCINFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-1-(4-{[(3-methylphenyl)(thiophen-2-yl)methyl]amino}piperidin-1-yl)propan-1-one
• IUPAC传统名: 2-methyl-1-(4-{[(3-methylphenyl)(thiophen-2-yl)methyl]amino}piperidin-1-yl)propan-1-one
• 别名: 1-isobutyryl-N-[(3-methylphenyl)(2-thienyl)methyl]piperidin-4-amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.2467233
• LogD (pH = 7.4): 2.7794147
• Log P: 4.2393603
• 摩尔折射率: 104.4436 cm^3
• 极化性: 40.759296 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: 2
• 质子供体: 1
• Log P: 2.5
• LOG S: -3.93
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5