N-[2-(dimethylamino)ethyl]-N-methyl-5-[4-(2-phenylethyl)piperidine-1-carbonyl]pyridin-2-amine

• ChemBase编号: 521507
• 分子式: C24H34N4O
• 平均质量: 394.55296
• 单一同位素质量: 394.27326173
• SMILES: C(=O)(N1CCC(CC1)CCc1ccccc1)c1cnc(N(CCN(C)C)C)cc1
• Canonical SMILES: CN(CCN(c1ccc(cn1)C(=O)N1CCC(CC1)CCc1ccccc1)C)C
• InChI: InChI=1S/C24H34N4O/c1-26(2)17-18-27(3)23-12-11-22(19-25-23)24(29)28-15-13-21(14-16-28)10-9-20-7-5-4-6-8-20/h4-8,11-12,19,21H,9-10,13-18H2,1-3H3
• InChIKey: AQYGZNHAGLSROP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-N-methyl-5-[4-(2-phenylethyl)piperidine-1-carbonyl]pyridin-2-amine
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-N-methyl-5-[4-(2-phenylethyl)piperidine-1-carbonyl]pyridin-2-amine
• 别名: N,N,N'-trimethyl-N'-(5-{[4-(2-phenylethyl)piperidin-1-yl]carbonyl}pyridin-2-yl)ethane-1,2-diamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8831598
• LogD (pH = 7.4): 2.5891411
• Log P: 3.9350383
• 摩尔折射率: 121.5217 cm^3
• 极化性: 45.830086 Å^3
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.02
• LOG S: -4.66
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 8