4-{4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1,4-diazepane-1-carbonyl}-N-methylpyridin-2-amine

• ChemBase编号: 453510
• 分子式: C22H29FN4O
• 平均质量: 384.4902632
• 单一同位素质量: 384.23253979
• SMILES: N1(C(=O)c2cc(ncc2)NC)CC(N(Cc2ccc(F)cc2)CCC1)C(C)C
• Canonical SMILES: CNc1nccc(c1)C(=O)N1CCCN(C(C1)C(C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C22H29FN4O/c1-16(2)20-15-27(22(28)18-9-10-25-21(13-18)24-3)12-4-11-26(20)14-17-5-7-19(23)8-6-17/h5-10,13,16,20H,4,11-12,14-15H2,1-3H3,(H,24,25)
• InChIKey: LGIHUBIWPWJQBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1,4-diazepane-1-carbonyl}-N-methylpyridin-2-amine
• IUPAC传统名: 4-{4-[(4-fluorophenyl)methyl]-3-isopropyl-1,4-diazepane-1-carbonyl}-N-methylpyridin-2-amine
• 别名: 4-{[4-(4-fluorobenzyl)-3-isopropyl-1,4-diazepan-1-yl]carbonyl}-N-methyl-2-pyridinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6032607
• LogD (pH = 7.4): 2.4385853
• Log P: 3.199126
• 摩尔折射率: 112.4391 cm^3
• 极化性: 41.859035 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: 3.07
• LOG S: -4.62
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 5