N-[2-(dimethylamino)ethyl]-3-{1-[(4-phenylphenyl)methyl]piperidin-4-yl}propanamide

• ChemBase编号: 610655
• 分子式: C25H35N3O
• 平均质量: 393.5649
• 单一同位素质量: 393.27801276
• SMILES: N1(Cc2ccc(c3ccccc3)cc2)CCC(CCC(=O)NCCN(C)C)CC1
• Canonical SMILES: CN(CCNC(=O)CCC1CCN(CC1)Cc1ccc(cc1)c1ccccc1)C
• InChI: InChI=1S/C25H35N3O/c1-27(2)19-16-26-25(29)13-10-21-14-17-28(18-15-21)20-22-8-11-24(12-9-22)23-6-4-3-5-7-23/h3-9,11-12,21H,10,13-20H2,1-2H3,(H,26,29)
• InChIKey: LBTKUXDLJGCATM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-3-{1-[(4-phenylphenyl)methyl]piperidin-4-yl}propanamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-3-{1-[(4-phenylphenyl)methyl]piperidin-4-yl}propanamide
• 别名: 3-[1-(4-biphenylylmethyl)-4-piperidinyl]-N-[2-(dimethylamino)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 16.084078
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.5641305
• LogD (pH = 7.4): 0.48623264
• Log P: 3.7035267
• 摩尔折射率: 122.0329 cm^3
• 极化性: 48.85295 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.45
• LOG S: -3.62
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 8