1-[4-(pyridin-2-yl)piperazin-1-yl]-3-{1-[(2,3,6-trifluorophenyl)methyl]piperidin-3-yl}propan-1-one

• ChemBase编号: 566951
• 分子式: C24H29F3N4O
• 平均质量: 446.5084696
• 单一同位素质量: 446.22934623
• SMILES: c1(c(c(ccc1F)F)F)CN1CC(CCC(=O)N2CCN(c3ncccc3)CC2)CCC1
• Canonical SMILES: O=C(N1CCN(CC1)c1ccccn1)CCC1CCCN(C1)Cc1c(F)ccc(c1F)F
• InChI: InChI=1S/C24H29F3N4O/c25-20-7-8-21(26)24(27)19(20)17-29-11-3-4-18(16-29)6-9-23(32)31-14-12-30(13-15-31)22-5-1-2-10-28-22/h1-2,5,7-8,10,18H,3-4,6,9,11-17H2
• InChIKey: UZSFGNQUFLPCBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(pyridin-2-yl)piperazin-1-yl]-3-{1-[(2,3,6-trifluorophenyl)methyl]piperidin-3-yl}propan-1-one
• IUPAC传统名: 1-[4-(pyridin-2-yl)piperazin-1-yl]-3-{1-[(2,3,6-trifluorophenyl)methyl]piperidin-3-yl}propan-1-one
• 别名: 1-(2-pyridinyl)-4-{3-[1-(2,3,6-trifluorobenzyl)-3-piperidinyl]propanoyl}piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6784228
• LogD (pH = 7.4): 3.739214
• Log P: 3.8824174
• 摩尔折射率: 119.0517 cm^3
• 极化性: 44.424236 Å^3
• 极化表面积: 39.68 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: 3
• 质子供体: 0
• Log P: 2.53
• LOG S: -4.88
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 6