N-(1,1-dioxo-1λ6-thiolan-3-yl)-4-{2-[(3-methoxyphenyl)carbamoyl]ethyl}piperidine-1-carboxamide

• ChemBase编号: 626059
• 分子式: C20H29N3O5S
• 平均质量: 423.52636
• 单一同位素质量: 423.18279204
• SMILES: S1(=O)(=O)CC(NC(=O)N2CCC(CC2)CCC(=O)Nc2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)NC(=O)CCC1CCN(CC1)C(=O)NC1CCS(=O)(=O)C1
• InChI: InChI=1S/C20H29N3O5S/c1-28-18-4-2-3-16(13-18)21-19(24)6-5-15-7-10-23(11-8-15)20(25)22-17-9-12-29(26,27)14-17/h2-4,13,15,17H,5-12,14H2,1H3,(H,21,24)(H,22,25)
• InChIKey: YXOUGJYZVZSXQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-4-{2-[(3-methoxyphenyl)carbamoyl]ethyl}piperidine-1-carboxamide
• IUPAC传统名: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-4-{2-[(3-methoxyphenyl)carbamoyl]ethyl}piperidine-1-carboxamide
• 别名: N-(1,1-dioxidotetrahydro-3-thienyl)-4-{3-[(3-methoxyphenyl)amino]-3-oxopropyl}-1-piperidinecarboxamide

理论计算性质

Provided by Chembridge

• LOG S: -4.46
• 极化表面积: 104.81 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 2
• Log P: 0.9

JChem

• 摩尔折射率: 110.6822 cm^3
• 极化性: 43.11408 Å^3
• 极化表面积: 104.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.730797
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.070189044
• LogD (pH = 7.4): 0.07018918
• Log P: 0.07018937