4-{1-[(3-fluorophenyl)methyl]piperidin-3-yl}-2-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}pyrimidine

• ChemBase编号: 385248
• 分子式: C22H29FN4S
• 平均质量: 400.5558632
• 单一同位素质量: 400.20969617
• SMILES: n1c(nccc1C1CN(Cc2cc(F)ccc2)CCC1)SCCN1CCCC1
• Canonical SMILES: Fc1cccc(c1)CN1CCCC(C1)c1ccnc(n1)SCCN1CCCC1
• InChI: InChI=1S/C22H29FN4S/c23-20-7-3-5-18(15-20)16-27-12-4-6-19(17-27)21-8-9-24-22(25-21)28-14-13-26-10-1-2-11-26/h3,5,7-9,15,19H,1-2,4,6,10-14,16-17H2
• InChIKey: KBUPEMBXGWSAFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[(3-fluorophenyl)methyl]piperidin-3-yl}-2-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}pyrimidine
• IUPAC传统名: 4-{1-[(3-fluorophenyl)methyl]piperidin-3-yl}-2-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}pyrimidine
• 别名: 4-[1-(3-fluorobenzyl)-3-piperidinyl]-2-{[2-(1-pyrrolidinyl)ethyl]thio}pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.9456635
• LogD (pH = 7.4): 2.5493617
• Log P: 4.162574
• 摩尔折射率: 116.1833 cm^3
• 极化性: 44.471745 Å^3
• 极化表面积: 32.26 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: 4.24
• LOG S: -4.3
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 7