N3-cyclopentyl-N3-(3-phenylprop-2-yn-1-yl)piperidine-1,3-dicarboxamide

• ChemBase编号: 785630
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: C(=O)(C1CN(C(=O)N)CCC1)N(C1CCCC1)CC#Cc1ccccc1
• Canonical SMILES: O=C(N(C1CCCC1)CC#Cc1ccccc1)C1CCCN(C1)C(=O)N
• InChI: InChI=1S/C21H27N3O2/c22-21(26)23-14-7-11-18(16-23)20(25)24(19-12-4-5-13-19)15-6-10-17-8-2-1-3-9-17/h1-3,8-9,18-19H,4-5,7,11-16H2,(H2,22,26)
• InChIKey: MVNHCWJMCGPUFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-cyclopentyl-N3-(3-phenylprop-2-yn-1-yl)piperidine-1,3-dicarboxamide
• IUPAC传统名: N3-cyclopentyl-N3-(3-phenylprop-2-yn-1-yl)piperidine-1,3-dicarboxamide
• 别名: N~3~-cyclopentyl-N~3~-(3-phenylprop-2-yn-1-yl)piperidine-1,3-dicarboxamide

理论计算性质

JChem

• Acid pKa: 15.701747
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.5059643
• LogD (pH = 7.4): 2.5059648
• Log P: 2.5059648
• 摩尔折射率: 99.4372 cm^3
• 极化性: 38.93999 Å^3
• 极化表面积: 66.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.81
• LOG S: -3.32
• 极化表面积: 66.64 Å^2
• 可自由旋转的化学键: 5