1-(pyrrolidin-1-yl)-2-[4-(4-{[1-(thiophen-2-yl)ethyl]amino}piperidin-1-yl)phenyl]ethan-1-one

• ChemBase编号: 562926
• 分子式: C23H31N3OS
• 平均质量: 397.57674
• 单一同位素质量: 397.21878363
• SMILES: C(=O)(N1CCCC1)Cc1ccc(N2CCC(NC(c3sccc3)C)CC2)cc1
• Canonical SMILES: O=C(N1CCCC1)Cc1ccc(cc1)N1CCC(CC1)NC(c1cccs1)C
• InChI: InChI=1S/C23H31N3OS/c1-18(22-5-4-16-28-22)24-20-10-14-25(15-11-20)21-8-6-19(7-9-21)17-23(27)26-12-2-3-13-26/h4-9,16,18,20,24H,2-3,10-15,17H2,1H3
• InChIKey: ITYHWRKPFZXVND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(pyrrolidin-1-yl)-2-[4-(4-{[1-(thiophen-2-yl)ethyl]amino}piperidin-1-yl)phenyl]ethan-1-one
• IUPAC传统名: 1-(pyrrolidin-1-yl)-2-[4-(4-{[1-(thiophen-2-yl)ethyl]amino}piperidin-1-yl)phenyl]ethanone
• 别名: 1-{4-[2-oxo-2-(1-pyrrolidinyl)ethyl]phenyl}-N-[1-(2-thienyl)ethyl]-4-piperidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.29768732
• LogD (pH = 7.4): 1.4890878
• Log P: 3.4629326
• 摩尔折射率: 117.0285 cm^3
• 极化性: 44.927933 Å^3
• 极化表面积: 35.58 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: 2
• 质子供体: 1
• Log P: 4.66
• LOG S: -5.13
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 6