4-[2-({5-methyl-4-[1-(1-methylpiperidine-2-carbonyl)piperidin-3-yl]pyrimidin-2-yl}sulfanyl)ethyl]morpholine

• ChemBase编号: 464778
• 分子式: C23H37N5O2S
• 平均质量: 447.63718
• 单一同位素质量: 447.26679645
• SMILES: C(=O)(N1CC(c2nc(ncc2C)SCCN2CCOCC2)CCC1)C1N(C)CCCC1
• Canonical SMILES: CN1CCCCC1C(=O)N1CCCC(C1)c1nc(SCCN2CCOCC2)ncc1C
• InChI: InChI=1S/C23H37N5O2S/c1-18-16-24-23(31-15-12-27-10-13-30-14-11-27)25-21(18)19-6-5-9-28(17-19)22(29)20-7-3-4-8-26(20)2/h16,19-20H,3-15,17H2,1-2H3
• InChIKey: NNYLDKDJEDRNTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-({5-methyl-4-[1-(1-methylpiperidine-2-carbonyl)piperidin-3-yl]pyrimidin-2-yl}sulfanyl)ethyl]morpholine
• IUPAC传统名: 4-[2-({5-methyl-4-[1-(1-methylpiperidine-2-carbonyl)piperidin-3-yl]pyrimidin-2-yl}sulfanyl)ethyl]morpholine
• 别名: 4-{2-[(5-methyl-4-{1-[(1-methyl-2-piperidinyl)carbonyl]-3-piperidinyl}-2-pyrimidinyl)thio]ethyl}morpholine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.6652996
• LogD (pH = 7.4): 1.7823366
• Log P: 2.3652372
• 摩尔折射率: 127.5165 cm^3
• 极化性: 49.297066 Å^3
• 极化表面积: 61.8 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: 6
• 质子供体: 0
• Log P: 2.62
• LOG S: -1.65
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 6