2-{4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1,4-diazepan-1-yl}-N-methylpyridine-3-carboxamide

• ChemBase编号: 615150
• 分子式: C22H29FN4O
• 平均质量: 384.4902632
• 单一同位素质量: 384.23253979
• SMILES: c1(N2CC(N(Cc3ccc(F)cc3)CCC2)C(C)C)c(C(=O)NC)cccn1
• Canonical SMILES: CNC(=O)c1cccnc1N1CCCN(C(C1)C(C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C22H29FN4O/c1-16(2)20-15-27(21-19(22(28)24-3)6-4-11-25-21)13-5-12-26(20)14-17-7-9-18(23)10-8-17/h4,6-11,16,20H,5,12-15H2,1-3H3,(H,24,28)
• InChIKey: OYZMIPOZMVEPTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1,4-diazepan-1-yl}-N-methylpyridine-3-carboxamide
• IUPAC传统名: 2-{4-[(4-fluorophenyl)methyl]-3-isopropyl-1,4-diazepan-1-yl}-N-methylpyridine-3-carboxamide
• 别名: 2-[4-(4-fluorobenzyl)-3-isopropyl-1,4-diazepan-1-yl]-N-methylnicotinamide

理论计算性质

JChem

• Acid pKa: 14.108393
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5095284
• LogD (pH = 7.4): 2.193966
• Log P: 3.6107159
• 摩尔折射率: 111.7772 cm^3
• 极化性: 41.859917 Å^3
• 极化表面积: 48.47 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: 3
• 质子供体: 1
• Log P: 3.17
• LOG S: -4.71
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 5