methyl 2-[4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carbonyl]piperidine-1-carboxylate

• ChemBase编号: 408272
• 分子式: C18H27N3O3S
• 平均质量: 365.49028
• 单一同位素质量: 365.17731274
• SMILES: N1(C(C(=O)N2CCN(Cc3sccc3)CCC2)CCCC1)C(=O)OC
• Canonical SMILES: COC(=O)N1CCCCC1C(=O)N1CCCN(CC1)Cc1cccs1
• InChI: InChI=1S/C18H27N3O3S/c1-24-18(23)21-10-3-2-7-16(21)17(22)20-9-5-8-19(11-12-20)14-15-6-4-13-25-15/h4,6,13,16H,2-3,5,7-12,14H2,1H3
• InChIKey: JWJZSJXIOABZTG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.974955
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.5944791
• LogD (pH = 7.4): 1.152957
• Log P: 1.7615039
• 摩尔折射率: 97.8884 cm^3
• 极化性: 37.97693 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.35
• LOG S: -3.02
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4