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

• ChemBase编号: 737786
• 分子式: C23H32N4O
• 平均质量: 380.52638
• 单一同位素质量: 380.25761166
• SMILES: C(=O)(N1CCC(CC1)CCc1ccccc1)c1cnc(NCCN(C)C)cc1
• Canonical SMILES: CN(CCNc1ccc(cn1)C(=O)N1CCC(CC1)CCc1ccccc1)C
• InChI: InChI=1S/C23H32N4O/c1-26(2)17-14-24-22-11-10-21(18-25-22)23(28)27-15-12-20(13-16-27)9-8-19-6-4-3-5-7-19/h3-7,10-11,18,20H,8-9,12-17H2,1-2H3,(H,24,25)
• InChIKey: AAFVTRLTCYPOFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-5-[4-(2-phenylethyl)piperidine-1-carbonyl]pyridin-2-amine
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-5-[4-(2-phenylethyl)piperidine-1-carbonyl]pyridin-2-amine
• 别名: N,N-dimethyl-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: 1
• LogD (pH = 5.5): 0.2231611
• LogD (pH = 7.4): 1.9220536
• Log P: 3.2997725
• 摩尔折射率: 117.2869 cm^3
• 极化性: 43.986202 Å^3
• 极化表面积: 48.47 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: 1
• Log P: 3.31
• LOG S: -4.8
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 8