methyl 2-[4-(2-methylpyridin-4-yl)-1,4-diazepane-1-carbonyl]piperidine-1-carboxylate

• ChemBase编号: 608159
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: N1(C(C(=O)N2CCN(c3cc(ncc3)C)CCC2)CCCC1)C(=O)OC
• Canonical SMILES: COC(=O)N1CCCCC1C(=O)N1CCCN(CC1)c1ccnc(c1)C
• InChI: InChI=1S/C19H28N4O3/c1-15-14-16(7-8-20-15)21-9-5-10-22(13-12-21)18(24)17-6-3-4-11-23(17)19(25)26-2/h7-8,14,17H,3-6,9-13H2,1-2H3
• InChIKey: BVAOUJYMGLDOJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[4-(2-methylpyridin-4-yl)-1,4-diazepane-1-carbonyl]piperidine-1-carboxylate
• IUPAC传统名: methyl 2-[4-(2-methylpyridin-4-yl)-1,4-diazepane-1-carbonyl]piperidine-1-carboxylate
• 别名: methyl 2-{[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]carbonyl}-1-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 18.974812
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.5189691
• LogD (pH = 7.4): -0.32402185
• Log P: 0.9289675
• 摩尔折射率: 99.319 cm^3
• 极化性: 37.95064 Å^3
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.04
• LOG S: -2.72
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 3