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

• ChemBase编号: 480693
• 分子式: C21H32N4O3
• 平均质量: 388.50378
• 单一同位素质量: 388.2474409
• SMILES: N1(CC(C(=O)NCCC(=O)OC)CCC1)C1CCN(Cc2cnccc2)CC1
• Canonical SMILES: COC(=O)CCNC(=O)C1CCCN(C1)C1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C21H32N4O3/c1-28-20(26)6-10-23-21(27)18-5-3-11-25(16-18)19-7-12-24(13-8-19)15-17-4-2-9-22-14-17/h2,4,9,14,18-19H,3,5-8,10-13,15-16H2,1H3,(H,23,27)
• InChIKey: FMZHSJQJRXFNQZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.74971
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.3520975
• LogD (pH = 7.4): -2.4865983
• Log P: 0.23041794
• 摩尔折射率: 108.3948 cm^3
• 极化性: 42.464973 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: 0.39
• LOG S: -1.06
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 8