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

• ChemBase编号: 404657
• 分子式: C19H28N4OS
• 平均质量: 360.51682
• 单一同位素质量: 360.19838254
• SMILES: C1(=O)N(CCN1C)c1ccc(N2CCC(NC3CCSC3)CC2)cc1
• Canonical SMILES: O=C1N(C)CCN1c1ccc(cc1)N1CCC(CC1)NC1CSCC1
• InChI: InChI=1S/C19H28N4OS/c1-21-11-12-23(19(21)24)18-4-2-17(3-5-18)22-9-6-15(7-10-22)20-16-8-13-25-14-16/h2-5,15-16,20H,6-14H2,1H3
• InChIKey: MFLMOUNNPOOYLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-(4-{4-[(thiolan-3-yl)amino]piperidin-1-yl}phenyl)imidazolidin-2-one
• IUPAC传统名: 1-methyl-3-{4-[4-(thiolan-3-ylamino)piperidin-1-yl]phenyl}imidazolidin-2-one
• 别名: 1-methyl-3-{4-[4-(tetrahydro-3-thienylamino)-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): -1.820088
• LogD (pH = 7.4): -1.1631536
• Log P: 1.405899
• 摩尔折射率: 104.8647 cm^3
• 极化性: 40.13866 Å^3
• 极化表面积: 38.82 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: 2
• 质子供体: 1
• Log P: 1.51
• LOG S: -3.12
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 4