6-[4-(aminomethyl)piperidin-1-yl]-N-[3-(4-methoxyphenyl)propyl]pyridine-3-carboxamide

• ChemBase编号: 682903
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: N1(c2ncc(C(=O)NCCCc3ccc(cc3)OC)cc2)CCC(CC1)CN
• Canonical SMILES: NCC1CCN(CC1)c1ccc(cn1)C(=O)NCCCc1ccc(cc1)OC
• InChI: InChI=1S/C22H30N4O2/c1-28-20-7-4-17(5-8-20)3-2-12-24-22(27)19-6-9-21(25-16-19)26-13-10-18(15-23)11-14-26/h4-9,16,18H,2-3,10-15,23H2,1H3,(H,24,27)
• InChIKey: XPIACEDJPZTXDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[4-(aminomethyl)piperidin-1-yl]-N-[3-(4-methoxyphenyl)propyl]pyridine-3-carboxamide
• IUPAC传统名: 6-[4-(aminomethyl)piperidin-1-yl]-N-[3-(4-methoxyphenyl)propyl]pyridine-3-carboxamide
• 别名: 6-[4-(aminomethyl)piperidin-1-yl]-N-[3-(4-methoxyphenyl)propyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 14.616101
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.6096817
• LogD (pH = 7.4): -0.108662456
• Log P: 2.5042014
• 摩尔折射率: 113.2499 cm^3
• 极化性: 42.88427 Å^3
• 极化表面积: 80.48 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: 4
• 质子供体: 2
• Log P: 2.94
• LOG S: -4.5
• 极化表面积: 80.48 Å^2
• 可自由旋转的化学键: 8