1-[(2-fluorophenyl)methyl]-5-[4-(pyridin-2-ylmethyl)-1,4-diazepane-1-carbonyl]piperidin-2-one

• ChemBase编号: 425085
• 分子式: C24H29FN4O2
• 平均质量: 424.5110632
• 单一同位素质量: 424.22745441
• SMILES: N1(C(=O)CCC(C(=O)N2CCN(Cc3ncccc3)CCC2)C1)Cc1c(F)cccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)Cc1ccccc1F)N1CCCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C24H29FN4O2/c25-22-8-2-1-6-19(22)16-29-17-20(9-10-23(29)30)24(31)28-13-5-12-27(14-15-28)18-21-7-3-4-11-26-21/h1-4,6-8,11,20H,5,9-10,12-18H2
• InChIKey: DDJIEZFUBFIKFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-fluorophenyl)methyl]-5-[4-(pyridin-2-ylmethyl)-1,4-diazepane-1-carbonyl]piperidin-2-one
• IUPAC传统名: 1-[(2-fluorophenyl)methyl]-5-[4-(pyridin-2-ylmethyl)-1,4-diazepane-1-carbonyl]piperidin-2-one
• 别名: 1-(2-fluorobenzyl)-5-{[4-(2-pyridinylmethyl)-1,4-diazepan-1-yl]carbonyl}-2-piperidinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.32782322
• LogD (pH = 7.4): 1.4046382
• Log P: 1.4702239
• 摩尔折射率: 117.1351 cm^3
• 极化性: 45.1076 Å^3
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.63
• LOG S: -1.65
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 5