1-(carbamoylmethyl)-N-(3-phenylprop-2-yn-1-yl)-N-(prop-2-en-1-yl)piperidine-3-carboxamide

• ChemBase编号: 511224
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: C(=O)(C1CN(CC(=O)N)CCC1)N(CC#Cc1ccccc1)CC=C
• Canonical SMILES: C=CCN(C(=O)C1CCCN(C1)CC(=O)N)CC#Cc1ccccc1
• InChI: InChI=1S/C20H25N3O2/c1-2-12-23(14-6-10-17-8-4-3-5-9-17)20(25)18-11-7-13-22(15-18)16-19(21)24/h2-5,8-9,18H,1,7,11-16H2,(H2,21,24)
• InChIKey: JATPFGAGFWKBGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(carbamoylmethyl)-N-(3-phenylprop-2-yn-1-yl)-N-(prop-2-en-1-yl)piperidine-3-carboxamide
• IUPAC传统名: 1-(carbamoylmethyl)-N-(3-phenylprop-2-yn-1-yl)-N-(prop-2-en-1-yl)piperidine-3-carboxamide
• 别名: N-allyl-1-(2-amino-2-oxoethyl)-N-(3-phenylprop-2-yn-1-yl)piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.895359
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.34888682
• LogD (pH = 7.4): 1.2957765
• Log P: 1.6602048
• 摩尔折射率: 97.1456 cm^3
• 极化性: 37.976803 Å^3
• 极化表面积: 66.64 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: 3
• 质子供体: 1
• Log P: 1.99
• LOG S: -3.38
• 极化表面积: 66.64 Å^2
• 可自由旋转的化学键: 8