1-methyl-3-[4-(4-{[(5-methylthiophen-2-yl)methyl]amino}piperidin-1-yl)phenyl]imidazolidin-2-one

• ChemBase编号: 444514
• 分子式: C21H28N4OS
• 平均质量: 384.53822
• 单一同位素质量: 384.19838254
• SMILES: C1(=O)N(CCN1C)c1ccc(N2CCC(NCc3sc(cc3)C)CC2)cc1
• Canonical SMILES: O=C1N(C)CCN1c1ccc(cc1)N1CCC(CC1)NCc1ccc(s1)C
• InChI: InChI=1S/C21H28N4OS/c1-16-3-8-20(27-16)15-22-17-9-11-24(12-10-17)18-4-6-19(7-5-18)25-14-13-23(2)21(25)26/h3-8,17,22H,9-15H2,1-2H3
• InChIKey: ZFBQRNDEGIVOKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-[4-(4-{[(5-methylthiophen-2-yl)methyl]amino}piperidin-1-yl)phenyl]imidazolidin-2-one
• IUPAC传统名: 1-methyl-3-[4-(4-{[(5-methylthiophen-2-yl)methyl]amino}piperidin-1-yl)phenyl]imidazolidin-2-one
• 别名: 1-methyl-3-[4-(4-{[(5-methyl-2-thienyl)methyl]amino}-1-piperidinyl)phenyl]-2-imidazolidinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.11358526
• LogD (pH = 7.4): 1.0392587
• Log P: 3.0523212
• 摩尔折射率: 111.6818 cm^3
• 极化性: 42.28549 Å^3
• 极化表面积: 38.82 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: 2.91
• LOG S: -4.49
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 5