4-{1-[2-(pyrrolidin-1-yl)pyrimidine-5-carbonyl]piperidin-4-yl}thiomorpholine

• ChemBase编号: 518749
• 分子式: C18H27N5OS
• 平均质量: 361.50488
• 单一同位素质量: 361.19363151
• SMILES: c1(ncc(C(=O)N2CCC(N3CCSCC3)CC2)cn1)N1CCCC1
• Canonical SMILES: O=C(c1cnc(nc1)N1CCCC1)N1CCC(CC1)N1CCSCC1
• InChI: InChI=1S/C18H27N5OS/c24-17(15-13-19-18(20-14-15)23-5-1-2-6-23)22-7-3-16(4-8-22)21-9-11-25-12-10-21/h13-14,16H,1-12H2
• InChIKey: JCDMNBDXWXIUBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[2-(pyrrolidin-1-yl)pyrimidine-5-carbonyl]piperidin-4-yl}thiomorpholine
• IUPAC传统名: 4-{1-[2-(pyrrolidin-1-yl)pyrimidine-5-carbonyl]piperidin-4-yl}thiomorpholine
• 别名: 4-{1-[(2-pyrrolidin-1-ylpyrimidin-5-yl)carbonyl]piperidin-4-yl}thiomorpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.9967673
• LogD (pH = 7.4): -0.25724947
• Log P: 0.9283201
• 摩尔折射率: 104.3209 cm^3
• 极化性: 38.865433 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.2
• LOG S: -2.86
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 3