butyl 4-{3-[(pyridin-2-ylmethyl)carbamoyl]piperidin-1-yl}piperidine-1-carboxylate

• ChemBase编号: 660979
• 分子式: C22H34N4O3
• 平均质量: 402.53036
• 单一同位素质量: 402.26309097
• SMILES: N1(C(=O)OCCCC)CCC(N2CC(C(=O)NCc3ncccc3)CCC2)CC1
• Canonical SMILES: CCCCOC(=O)N1CCC(CC1)N1CCCC(C1)C(=O)NCc1ccccn1
• InChI: InChI=1S/C22H34N4O3/c1-2-3-15-29-22(28)25-13-9-20(10-14-25)26-12-6-7-18(17-26)21(27)24-16-19-8-4-5-11-23-19/h4-5,8,11,18,20H,2-3,6-7,9-10,12-17H2,1H3,(H,24,27)
• InChIKey: OKOCHTBUXZJAOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: butyl 4-{3-[(pyridin-2-ylmethyl)carbamoyl]piperidin-1-yl}piperidine-1-carboxylate
• IUPAC传统名: butyl 4-{3-[(pyridin-2-ylmethyl)carbamoyl]piperidin-1-yl}piperidine-1-carboxylate
• 别名: butyl 3-{[(pyridin-2-ylmethyl)amino]carbonyl}-1,4'-bipiperidine-1'-carboxylate

理论计算性质

JChem

• Acid pKa: 14.13476
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.739209
• LogD (pH = 7.4): -0.34222838
• Log P: 1.6210842
• 摩尔折射率: 112.0879 cm^3
• 极化性: 43.918655 Å^3
• 极化表面积: 74.77 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: 5
• 质子供体: 1
• Log P: 1.59
• LOG S: -2.19
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 8