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

• ChemBase编号: 317035
• 分子式: C21H32N4O3
• 平均质量: 388.50378
• 单一同位素质量: 388.2474409
• SMILES: C(=O)(C1CN(C2CCN(CC2)Cc2ccncc2)CCC1)N(CC(=O)OC)C
• Canonical SMILES: COC(=O)CN(C(=O)C1CCCN(C1)C1CCN(CC1)Cc1ccncc1)C
• InChI: InChI=1S/C21H32N4O3/c1-23(16-20(26)28-2)21(27)18-4-3-11-25(15-18)19-7-12-24(13-8-19)14-17-5-9-22-10-6-17/h5-6,9-10,18-19H,3-4,7-8,11-16H2,1-2H3
• InChIKey: CAWIAXAAUBXTJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(N-methyl-1-{1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidin-3-yl}formamido)acetate
• IUPAC传统名: methyl 2-(N-methyl-1-{1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidin-3-yl}formamido)acetate
• 别名: methyl (methyl{[1'-(pyridin-4-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): -4.4722705
• LogD (pH = 7.4): -2.573111
• Log P: 0.21708126
• 摩尔折射率: 108.5921 cm^3
• 极化性: 42.464725 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