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

• ChemBase编号: 439433
• 分子式: C22H29FN4O
• 平均质量: 384.4902632
• 单一同位素质量: 384.23253979
• SMILES: N1(C(CN(c2cc(C(=O)NC)ccn2)CCC1)C(C)C)Cc1ccc(F)cc1
• Canonical SMILES: CNC(=O)c1ccnc(c1)N1CCCN(C(C1)C(C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C22H29FN4O/c1-16(2)20-15-27(21-13-18(9-10-25-21)22(28)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,24,28)
• InChIKey: SXCOUWSXJJDVRP-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-4-carboxamide
• IUPAC传统名: 2-{4-[(4-fluorophenyl)methyl]-3-isopropyl-1,4-diazepan-1-yl}-N-methylpyridine-4-carboxamide
• 别名: 2-[4-(4-fluorobenzyl)-3-isopropyl-1,4-diazepan-1-yl]-N-methylisonicotinamide

理论计算性质

JChem

• Acid pKa: 14.219034
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.47880262
• LogD (pH = 7.4): 2.133464
• Log P: 3.6107159
• 摩尔折射率: 111.7772 cm^3
• 极化性: 41.858418 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: 1.14
• LOG S: -2.98
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 5