N-methyl-4-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidine-1-carbonyl}pyridin-2-amine

• ChemBase编号: 612829
• 分子式: C22H33N5O2
• 平均质量: 399.52972
• 单一同位素质量: 399.26342532
• SMILES: C(=O)(C1CN(C2CCN(C(=O)c3cc(ncc3)NC)CC2)CCC1)N1CCCC1
• Canonical SMILES: CNc1nccc(c1)C(=O)N1CCC(CC1)N1CCCC(C1)C(=O)N1CCCC1
• InChI: InChI=1S/C22H33N5O2/c1-23-20-15-17(6-9-24-20)21(28)26-13-7-19(8-14-26)27-12-4-5-18(16-27)22(29)25-10-2-3-11-25/h6,9,15,18-19H,2-5,7-8,10-14,16H2,1H3,(H,23,24)
• InChIKey: WQZZCILTSKEILO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.03549
• LogD (pH = 7.4): -1.6353014
• Log P: 0.4228327
• 摩尔折射率: 116.1158 cm^3
• 极化性: 43.42464 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: 0.95
• LOG S: -2.92
• 极化表面积: 68.78 Å^2
• 可自由旋转的化学键: 4