N-methyl-2-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}pyridine-3-carboxamide

• ChemBase编号: 577928
• 分子式: C22H33N5O2
• 平均质量: 399.52972
• 单一同位素质量: 399.26342532
• SMILES: c1(c(C(=O)NC)cccn1)N1CCC(N2CC(C(=O)N3CCCC3)CCC2)CC1
• Canonical SMILES: CNC(=O)c1cccnc1N1CCC(CC1)N1CCCC(C1)C(=O)N1CCCC1
• InChI: InChI=1S/C22H33N5O2/c1-23-21(28)19-7-4-10-24-20(19)25-14-8-18(9-15-25)27-13-5-6-17(16-27)22(29)26-11-2-3-12-26/h4,7,10,17-18H,2-3,5-6,8-9,11-16H2,1H3,(H,23,28)
• InChIKey: SSBFRTMLYVJONA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}pyridine-3-carboxamide
• IUPAC传统名: N-methyl-2-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}pyridine-3-carboxamide
• 别名: N-methyl-2-[3-(pyrrolidin-1-ylcarbonyl)-1,4'-bipiperidin-1'-yl]nicotinamide

理论计算性质

JChem

• Acid pKa: 14.111654
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.6349537
• LogD (pH = 7.4): -1.2288263
• Log P: 0.83442235
• 摩尔折射率: 115.4539 cm^3
• 极化性: 43.425556 Å^3
• 极化表面积: 68.78 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: 1
• Log P: 1.01
• LOG S: -2.98
• 极化表面积: 68.78 Å^2
• 可自由旋转的化学键: 4