3-butyl-1-methyl-4-{[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}piperazin-2-one

• ChemBase编号: 664473
• 分子式: C19H31N3OS
• 平均质量: 349.53394
• 单一同位素质量: 349.21878363
• SMILES: C1(=O)C(N(Cc2scc(c2)CN2CCCC2)CCN1C)CCCC
• Canonical SMILES: CCCCC1N(CCN(C1=O)C)Cc1scc(c1)CN1CCCC1
• InChI: InChI=1S/C19H31N3OS/c1-3-4-7-18-19(23)20(2)10-11-22(18)14-17-12-16(15-24-17)13-21-8-5-6-9-21/h12,15,18H,3-11,13-14H2,1-2H3
• InChIKey: LDVIAMUARCTPPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-butyl-1-methyl-4-{[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}piperazin-2-one
• IUPAC传统名: 3-butyl-1-methyl-4-{[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}piperazin-2-one
• 别名: 3-butyl-1-methyl-4-{[4-(1-pyrrolidinylmethyl)-2-thienyl]methyl}-2-piperazinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.0847349
• LogD (pH = 7.4): 1.626016
• Log P: 3.10201
• 摩尔折射率: 101.5254 cm^3
• 极化性: 39.399998 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.57
• LOG S: -3.94
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 7