1-(carbamoylmethyl)-N-cyclopentyl-N-(3-phenylprop-2-yn-1-yl)piperidine-4-carboxamide

• ChemBase编号: 550676
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: C(=O)(N(C1CCCC1)CC#Cc1ccccc1)C1CCN(CC(=O)N)CC1
• Canonical SMILES: NC(=O)CN1CCC(CC1)C(=O)N(C1CCCC1)CC#Cc1ccccc1
• InChI: InChI=1S/C22H29N3O2/c23-21(26)17-24-15-12-19(13-16-24)22(27)25(20-10-4-5-11-20)14-6-9-18-7-2-1-3-8-18/h1-3,7-8,19-20H,4-5,10-17H2,(H2,23,26)
• InChIKey: XSRXLPKJGWPRHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(carbamoylmethyl)-N-cyclopentyl-N-(3-phenylprop-2-yn-1-yl)piperidine-4-carboxamide
• IUPAC传统名: 1-(carbamoylmethyl)-N-cyclopentyl-N-(3-phenylprop-2-yn-1-yl)piperidine-4-carboxamide
• 别名: 1-(2-amino-2-oxoethyl)-N-cyclopentyl-N-(3-phenylprop-2-yn-1-yl)piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.810407
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.3969814
• LogD (pH = 7.4): 1.9035277
• Log P: 2.1277492
• 摩尔折射率: 104.5501 cm^3
• 极化性: 41.172337 Å^3
• 极化表面积: 66.64 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: 1
• Log P: 1.45
• LOG S: -3.12
• 极化表面积: 66.64 Å^2
• 可自由旋转的化学键: 7