ethyl 4-{1-[5-(methoxymethyl)thiophene-2-carbonyl]piperidin-3-yl}piperazine-1-carboxylate

• ChemBase编号: 344670
• 分子式: C19H29N3O4S
• 平均质量: 395.51626
• 单一同位素质量: 395.18787742
• SMILES: c1(C(=O)N2CC(N3CCN(C(=O)OCC)CC3)CCC2)sc(cc1)COC
• Canonical SMILES: COCc1ccc(s1)C(=O)N1CCCC(C1)N1CCN(CC1)C(=O)OCC
• InChI: InChI=1S/C19H29N3O4S/c1-3-26-19(24)21-11-9-20(10-12-21)15-5-4-8-22(13-15)18(23)17-7-6-16(27-17)14-25-2/h6-7,15H,3-5,8-14H2,1-2H3
• InChIKey: RQIXMQZIKFJKSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{1-[5-(methoxymethyl)thiophene-2-carbonyl]piperidin-3-yl}piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-{1-[5-(methoxymethyl)thiophene-2-carbonyl]piperidin-3-yl}piperazine-1-carboxylate
• 别名: ethyl 4-(1-{[5-(methoxymethyl)-2-thienyl]carbonyl}-3-piperidinyl)-1-piperazinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9980728
• LogD (pH = 7.4): 1.7034575
• Log P: 1.7266579
• 摩尔折射率: 105.0947 cm^3
• 极化性: 40.34123 Å^3
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.03
• LOG S: -3.28
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 3