3-{1-[(5-chlorothiophen-2-yl)methyl]piperidin-4-yl}-1-(4-ethylpiperazin-1-yl)propan-1-one

• ChemBase编号: 595460
• 分子式: C19H30ClN3OS
• 平均质量: 383.979
• 单一同位素质量: 383.17981128
• SMILES: N1(C(=O)CCC2CCN(Cc3sc(cc3)Cl)CC2)CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)C(=O)CCC1CCN(CC1)Cc1ccc(s1)Cl
• InChI: InChI=1S/C19H30ClN3OS/c1-2-21-11-13-23(14-12-21)19(24)6-3-16-7-9-22(10-8-16)15-17-4-5-18(20)25-17/h4-5,16H,2-3,6-15H2,1H3
• InChIKey: SIJBNHXEZZLUOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(5-chlorothiophen-2-yl)methyl]piperidin-4-yl}-1-(4-ethylpiperazin-1-yl)propan-1-one
• IUPAC传统名: 3-{1-[(5-chlorothiophen-2-yl)methyl]piperidin-4-yl}-1-(4-ethylpiperazin-1-yl)propan-1-one
• 别名: 1-(3-{1-[(5-chloro-2-thienyl)methyl]-4-piperidinyl}propanoyl)-4-ethylpiperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.2668761
• LogD (pH = 7.4): 2.0664093
• Log P: 3.1481824
• 摩尔折射率: 105.4276 cm^3
• 极化性: 41.333122 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.67
• LOG S: -2.14
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 5