1-(pyrimidin-2-yl)-N-[1-(thian-4-yl)piperidin-4-yl]piperidin-4-amine

• ChemBase编号: 393917
• 分子式: C19H31N5S
• 平均质量: 361.54794
• 单一同位素质量: 361.23001702
• SMILES: c1(N2CCC(NC3CCN(CC3)C3CCSCC3)CC2)ncccn1
• Canonical SMILES: S1CCC(CC1)N1CCC(CC1)NC1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C19H31N5S/c1-8-20-19(21-9-1)24-12-4-17(5-13-24)22-16-2-10-23(11-3-16)18-6-14-25-15-7-18/h1,8-9,16-18,22H,2-7,10-15H2
• InChIKey: AZQWUBRAIJMQQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(pyrimidin-2-yl)-N-[1-(thian-4-yl)piperidin-4-yl]piperidin-4-amine
• IUPAC传统名: 1-(pyrimidin-2-yl)-N-[1-(thian-4-yl)piperidin-4-yl]piperidin-4-amine
• 别名: 1-pyrimidin-2-yl-N-[1-(tetrahydro-2H-thiopyran-4-yl)piperidin-4-yl]piperidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.4278107
• LogD (pH = 7.4): -2.3832319
• Log P: 1.3597898
• 摩尔折射率: 107.1575 cm^3
• 极化性: 41.23295 Å^3
• 极化表面积: 44.29 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: 4
• 质子供体: 1
• Log P: 2.6
• LOG S: -3.05
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 4