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

• ChemBase编号: 643618
• 分子式: C23H36N4O3
• 平均质量: 416.55694
• 单一同位素质量: 416.27874103
• SMILES: C(=O)(N1CCC(N2CC(C(=O)NCc3ncccc3)CCC2)CC1)OCC(C)(C)C
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)OCC(C)(C)C)NCc1ccccn1
• InChI: InChI=1S/C23H36N4O3/c1-23(2,3)17-30-22(29)26-13-9-20(10-14-26)27-12-6-7-18(16-27)21(28)25-15-19-8-4-5-11-24-19/h4-5,8,11,18,20H,6-7,9-10,12-17H2,1-3H3,(H,25,28)
• InChIKey: CCGZJGHUGLPNFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-dimethylpropyl 4-{3-[(pyridin-2-ylmethyl)carbamoyl]piperidin-1-yl}piperidine-1-carboxylate
• IUPAC传统名: 2,2-dimethylpropyl 4-{3-[(pyridin-2-ylmethyl)carbamoyl]piperidin-1-yl}piperidine-1-carboxylate
• 别名: 2,2-dimethylpropyl 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): -1.440804
• LogD (pH = 7.4): -0.04382338
• Log P: 1.9194893
• 摩尔折射率: 116.3566 cm^3
• 极化性: 45.757965 Å^3
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.75
• LOG S: -2.43
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 7