N-[1-(2-phenylethyl)piperidin-3-yl]cyclopent-1-ene-1-carboxamide

• ChemBase编号: 410855
• 分子式: C19H26N2O
• 平均质量: 298.42254
• 单一同位素质量: 298.20451346
• SMILES: C(=O)(C1=CCCC1)NC1CN(CCc2ccccc2)CCC1
• Canonical SMILES: O=C(C1=CCCC1)NC1CCCN(C1)CCc1ccccc1
• InChI: InChI=1S/C19H26N2O/c22-19(17-9-4-5-10-17)20-18-11-6-13-21(15-18)14-12-16-7-2-1-3-8-16/h1-3,7-9,18H,4-6,10-15H2,(H,20,22)
• InChIKey: JWNSGSMBQWUBKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2-phenylethyl)piperidin-3-yl]cyclopent-1-ene-1-carboxamide
• IUPAC传统名: N-[1-(2-phenylethyl)piperidin-3-yl]cyclopent-1-ene-1-carboxamide
• 别名: N-[1-(2-phenylethyl)-3-piperidinyl]-1-cyclopentene-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.989443
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.37194628
• LogD (pH = 7.4): 2.1301913
• Log P: 3.2100525
• 摩尔折射率: 91.4376 cm^3
• 极化性: 35.249016 Å^3
• 极化表面积: 32.34 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: 3.41
• LOG S: -3.92
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5