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

• ChemBase编号: 546470
• 分子式: C26H37N3O
• 平均质量: 407.59148
• 单一同位素质量: 407.29366282
• SMILES: c1(c2c(C)cccc2)cc(CN2CCC(CCC(=O)NCCN(C)C)CC2)ccc1
• Canonical SMILES: CN(CCNC(=O)CCC1CCN(CC1)Cc1cccc(c1)c1ccccc1C)C
• InChI: InChI=1S/C26H37N3O/c1-21-7-4-5-10-25(21)24-9-6-8-23(19-24)20-29-16-13-22(14-17-29)11-12-26(30)27-15-18-28(2)3/h4-10,19,22H,11-18,20H2,1-3H3,(H,27,30)
• InChIKey: RYLLNULOIKVPPX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.072218
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.0537918
• LogD (pH = 7.4): 0.9874987
• Log P: 4.216948
• 摩尔折射率: 127.0741 cm^3
• 极化性: 50.618412 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: 4.65
• LOG S: -4.0
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 8