methyl 3-(4-{3-[(pyridin-2-ylmethyl)carbamoyl]piperidin-1-yl}piperidin-1-yl)propanoate

• ChemBase编号: 639941
• 分子式: C21H32N4O3
• 平均质量: 388.50378
• 单一同位素质量: 388.2474409
• SMILES: N1(CC(C(=O)NCc2ncccc2)CCC1)C1CCN(CCC(=O)OC)CC1
• Canonical SMILES: COC(=O)CCN1CCC(CC1)N1CCCC(C1)C(=O)NCc1ccccn1
• InChI: InChI=1S/C21H32N4O3/c1-28-20(26)9-14-24-12-7-19(8-13-24)25-11-4-5-17(16-25)21(27)23-15-18-6-2-3-10-22-18/h2-3,6,10,17,19H,4-5,7-9,11-16H2,1H3,(H,23,27)
• InChIKey: LQQAZBNTUSFSDE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.363275
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.638814
• LogD (pH = 7.4): -2.4703932
• Log P: 0.31188983
• 摩尔折射率: 107.8726 cm^3
• 极化性: 42.465786 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: 6
• 质子供体: 1
• Log P: 0.75
• LOG S: -1.37
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 8