N-[2-(4-phenylpiperidin-1-yl)ethyl]-2,3-dihydro-1H-indene-1-carboxamide

• ChemBase编号: 728573
• 分子式: C23H28N2O
• 平均质量: 348.48122
• 单一同位素质量: 348.22016353
• SMILES: C1(c2c(CC1)cccc2)C(=O)NCCN1CCC(CC1)c1ccccc1
• Canonical SMILES: O=C(C1CCc2c1cccc2)NCCN1CCC(CC1)c1ccccc1
• InChI: InChI=1S/C23H28N2O/c26-23(22-11-10-20-8-4-5-9-21(20)22)24-14-17-25-15-12-19(13-16-25)18-6-2-1-3-7-18/h1-9,19,22H,10-17H2,(H,24,26)
• InChIKey: FMDDJDJVHKHNJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-phenylpiperidin-1-yl)ethyl]-2,3-dihydro-1H-indene-1-carboxamide
• IUPAC传统名: N-[2-(4-phenylpiperidin-1-yl)ethyl]-2,3-dihydro-1H-indene-1-carboxamide
• 别名: N-[2-(4-phenylpiperidin-1-yl)ethyl]indane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.879861
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.2178781
• LogD (pH = 7.4): 2.9909172
• Log P: 3.910243
• 摩尔折射率: 106.7027 cm^3
• 极化性: 41.415012 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: 3.44
• LOG S: -4.68
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5