2-{4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1,4-diazepan-1-yl}-6-methylpyridine-3-carboxamide

• ChemBase编号: 582572
• 分子式: C22H29FN4O
• 平均质量: 384.4902632
• 单一同位素质量: 384.23253979
• SMILES: c1(c(C(=O)N)ccc(n1)C)N1CC(N(Cc2ccc(F)cc2)CCC1)C(C)C
• Canonical SMILES: CC(C1CN(CCCN1Cc1ccc(cc1)F)c1nc(C)ccc1C(=O)N)C
• InChI: InChI=1S/C22H29FN4O/c1-15(2)20-14-27(22-19(21(24)28)10-5-16(3)25-22)12-4-11-26(20)13-17-6-8-18(23)9-7-17/h5-10,15,20H,4,11-14H2,1-3H3,(H2,24,28)
• InChIKey: QVLVLGOHZFJVME-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}-6-methylpyridine-3-carboxamide
• IUPAC传统名: 2-{4-[(4-fluorophenyl)methyl]-3-isopropyl-1,4-diazepan-1-yl}-6-methylpyridine-3-carboxamide
• 别名: 2-[4-(4-fluorobenzyl)-3-isopropyl-1,4-diazepan-1-yl]-6-methylnicotinamide

理论计算性质

JChem

• Acid pKa: 14.050662
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3461745
• LogD (pH = 7.4): 2.0781863
• Log P: 3.51841
• 摩尔折射率: 111.472 cm^3
• 极化性: 41.78411 Å^3
• 极化表面积: 62.46 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: 3.52
• LOG S: -5.01
• 极化表面积: 62.46 Å^2
• 可自由旋转的化学键: 5