N-butyl-6-oxo-1-(prop-2-en-1-yl)-N-(thiophen-3-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 778568
• 分子式: C18H26N2O2S
• 平均质量: 334.47624
• 单一同位素质量: 334.17149908
• SMILES: C1(C(=O)N(Cc2cscc2)CCCC)CN(C(=O)CC1)CC=C
• Canonical SMILES: CCCCN(C(=O)C1CCC(=O)N(C1)CC=C)Cc1cscc1
• InChI: InChI=1S/C18H26N2O2S/c1-3-5-10-20(12-15-8-11-23-14-15)18(22)16-6-7-17(21)19(13-16)9-4-2/h4,8,11,14,16H,2-3,5-7,9-10,12-13H2,1H3
• InChIKey: DCQLHYMLOZRXIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-6-oxo-1-(prop-2-en-1-yl)-N-(thiophen-3-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: N-butyl-6-oxo-1-(prop-2-en-1-yl)-N-(thiophen-3-ylmethyl)piperidine-3-carboxamide
• 别名: 1-allyl-N-butyl-6-oxo-N-(3-thienylmethyl)piperidine-3-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.6677604
• LogD (pH = 7.4): 2.6677608
• Log P: 2.6677608
• 摩尔折射率: 94.2118 cm^3
• 极化性: 36.20796 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.9
• LOG S: -4.12
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 8