1-(4-fluorophenyl)-4-{5-[(methylsulfanyl)methyl]pyridin-2-yl}-1,4-diazepane

• ChemBase编号: 615426
• 分子式: C18H22FN3S
• 平均质量: 331.4507832
• 单一同位素质量: 331.15184694
• SMILES: N1(c2ncc(cc2)CSC)CCN(c2ccc(cc2)F)CCC1
• Canonical SMILES: CSCc1ccc(nc1)N1CCCN(CC1)c1ccc(cc1)F
• InChI: InChI=1S/C18H22FN3S/c1-23-14-15-3-8-18(20-13-15)22-10-2-9-21(11-12-22)17-6-4-16(19)5-7-17/h3-8,13H,2,9-12,14H2,1H3
• InChIKey: HWPHYINZPLSONV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-fluorophenyl)-4-{5-[(methylsulfanyl)methyl]pyridin-2-yl}-1,4-diazepane
• IUPAC传统名: 1-(4-fluorophenyl)-4-{5-[(methylsulfanyl)methyl]pyridin-2-yl}-1,4-diazepane
• 别名: 1-(4-fluorophenyl)-4-{5-[(methylthio)methyl]-2-pyridinyl}-1,4-diazepane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5805714
• LogD (pH = 7.4): 4.2471247
• Log P: 4.270005
• 摩尔折射率: 97.7691 cm^3
• 极化性: 36.172405 Å^3
• 极化表面积: 19.37 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: 1
• 质子供体: 0
• Log P: 3.16
• LOG S: -4.32
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 4