methyl 2-(N-methyl-1-{1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidin-3-yl}formamido)acetate

• ChemBase编号: 503685
• 分子式: C21H32N4O3
• 平均质量: 388.50378
• 单一同位素质量: 388.2474409
• SMILES: C(=O)(C1CN(C2CCN(Cc3cnccc3)CC2)CCC1)N(CC(=O)OC)C
• Canonical SMILES: COC(=O)CN(C(=O)C1CCCN(C1)C1CCN(CC1)Cc1cccnc1)C
• InChI: InChI=1S/C21H32N4O3/c1-23(16-20(26)28-2)21(27)18-6-4-10-25(15-18)19-7-11-24(12-8-19)14-17-5-3-9-22-13-17/h3,5,9,13,18-19H,4,6-8,10-12,14-16H2,1-2H3
• InChIKey: XENUGPDLOVTBEQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -4.3825784
• LogD (pH = 7.4): -2.545396
• Log P: 0.21708126
• 摩尔折射率: 108.5921 cm^3
• 极化性: 42.464973 Å^3
• 极化表面积: 65.98 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: 6
• 质子供体: 0
• Log P: 0.86
• LOG S: -1.47
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 7