5-methyl-2-[1-(6-methylpyridine-2-carbonyl)-4-(pyrrolidin-1-ylmethyl)piperidin-4-yl]pyridine

• ChemBase编号: 699024
• 分子式: C23H30N4O
• 平均质量: 378.5105
• 单一同位素质量: 378.2419616
• SMILES: C(=O)(N1CCC(c2ncc(cc2)C)(CN2CCCC2)CC1)c1nc(ccc1)C
• Canonical SMILES: Cc1ccc(nc1)C1(CCN(CC1)C(=O)c1cccc(n1)C)CN1CCCC1
• InChI: InChI=1S/C23H30N4O/c1-18-8-9-21(24-16-18)23(17-26-12-3-4-13-26)10-14-27(15-11-23)22(28)20-7-5-6-19(2)25-20/h5-9,16H,3-4,10-15,17H2,1-2H3
• InChIKey: GFPUHHKWVBUHDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-2-[1-(6-methylpyridine-2-carbonyl)-4-(pyrrolidin-1-ylmethyl)piperidin-4-yl]pyridine
• IUPAC传统名: 5-methyl-2-[1-(6-methylpyridine-2-carbonyl)-4-(pyrrolidin-1-ylmethyl)piperidin-4-yl]pyridine
• 别名: 5-methyl-2-[1-[(6-methylpyridin-2-yl)carbonyl]-4-(pyrrolidin-1-ylmethyl)piperidin-4-yl]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.6320957
• LogD (pH = 7.4): 0.8604462
• Log P: 2.6573946
• 摩尔折射率: 111.8079 cm^3
• 极化性: 42.97987 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.03
• LOG S: -3.69
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4