N-methyl-N-[(3-methylthiophen-2-yl)methyl]-6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide

• ChemBase编号: 418747
• 分子式: C20H29N3O3S
• 平均质量: 391.52756
• 单一同位素质量: 391.1929628
• SMILES: C1(C(=O)N(Cc2c(ccs2)C)C)CN(C(=O)CC1)CCCN1C(=O)CCC1
• Canonical SMILES: O=C(N(Cc1sccc1C)C)C1CCC(=O)N(C1)CCCN1CCCC1=O
• InChI: InChI=1S/C20H29N3O3S/c1-15-8-12-27-17(15)14-21(2)20(26)16-6-7-19(25)23(13-16)11-4-10-22-9-3-5-18(22)24/h8,12,16H,3-7,9-11,13-14H2,1-2H3
• InChIKey: VVKUTPSKGYGZLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(3-methylthiophen-2-yl)methyl]-6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide
• IUPAC传统名: N-methyl-N-[(3-methylthiophen-2-yl)methyl]-6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide
• 别名: N-methyl-N-[(3-methyl-2-thienyl)methyl]-6-oxo-1-[3-(2-oxo-1-pyrrolidinyl)propyl]-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.7909741
• LogD (pH = 7.4): 0.7909744
• Log P: 0.7909744
• 摩尔折射率: 106.0518 cm^3
• 极化性: 40.57262 Å^3
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.03
• LOG S: -1.21
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 7