1-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}-2-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}ethan-1-one

• ChemBase编号: 862290
• 分子式: C19H30N4OS
• 平均质量: 362.5327
• 单一同位素质量: 362.2140326
• SMILES: N1(C(=O)CSCCN2CCCC2)CCN(Cc2ncccc2C)CC1
• Canonical SMILES: O=C(N1CCN(CC1)Cc1ncccc1C)CSCCN1CCCC1
• InChI: InChI=1S/C19H30N4OS/c1-17-5-4-6-20-18(17)15-22-9-11-23(12-10-22)19(24)16-25-14-13-21-7-2-3-8-21/h4-6H,2-3,7-16H2,1H3
• InChIKey: MGQGAUXSBPQILJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}-2-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}ethan-1-one
• IUPAC传统名: 1-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}-2-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}ethanone
• 别名: 1-[(3-methyl-2-pyridinyl)methyl]-4-({[2-(1-pyrrolidinyl)ethyl]thio}acetyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.3622656
• LogD (pH = 7.4): -0.34529874
• Log P: 1.1442086
• 摩尔折射率: 105.5276 cm^3
• 极化性: 41.002033 Å^3
• 极化表面积: 39.68 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: 4
• 质子供体: 0
• Log P: 1.81
• LOG S: -2.09
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 7