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

• ChemBase编号: 553263
• 分子式: C21H32N4O3
• 平均质量: 388.50378
• 单一同位素质量: 388.2474409
• SMILES: C(=O)(N1CCC(N2CC(C(=O)NCc3cnccc3)CCC2)CC1)OC(C)C
• Canonical SMILES: CC(OC(=O)N1CCC(CC1)N1CCCC(C1)C(=O)NCc1cccnc1)C
• InChI: InChI=1S/C21H32N4O3/c1-16(2)28-21(27)24-11-7-19(8-12-24)25-10-4-6-18(15-25)20(26)23-14-17-5-3-9-22-13-17/h3,5,9,13,16,18-19H,4,6-8,10-12,14-15H2,1-2H3,(H,23,26)
• InChIKey: ANSHVZGQDOKCSF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.253259
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.429867
• LogD (pH = 7.4): -0.9967314
• Log P: 0.9890963
• 摩尔折射率: 107.9039 cm^3
• 极化性: 42.0791 Å^3
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.87
• LOG S: -1.48
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 6