methyl 2-({3-[ethyl(pyridin-4-ylmethyl)amino]piperidin-1-yl}sulfonyl)benzoate

• ChemBase编号: 513076
• 分子式: C21H27N3O4S
• 平均质量: 417.52178
• 单一同位素质量: 417.17222736
• SMILES: S(=O)(=O)(N1CC(N(Cc2ccncc2)CC)CCC1)c1c(C(=O)OC)cccc1
• Canonical SMILES: CCN(C1CCCN(C1)S(=O)(=O)c1ccccc1C(=O)OC)Cc1ccncc1
• InChI: InChI=1S/C21H27N3O4S/c1-3-23(15-17-10-12-22-13-11-17)18-7-6-14-24(16-18)29(26,27)20-9-5-4-8-19(20)21(25)28-2/h4-5,8-13,18H,3,6-7,14-16H2,1-2H3
• InChIKey: AXCOBDVEJHAGPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-({3-[ethyl(pyridin-4-ylmethyl)amino]piperidin-1-yl}sulfonyl)benzoate
• IUPAC传统名: methyl 2-{3-[ethyl(pyridin-4-ylmethyl)amino]piperidin-1-ylsulfonyl}benzoate
• 别名: methyl 2-({3-[ethyl(4-pyridinylmethyl)amino]-1-piperidinyl}sulfonyl)benzoate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.1375169
• LogD (pH = 7.4): 1.8599787
• Log P: 2.3779235
• 摩尔折射率: 112.4692 cm^3
• 极化性: 44.25719 Å^3
• 极化表面积: 79.81 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: 7
• 质子供体: 0
• Log P: 3.12
• LOG S: -1.52
• 极化表面积: 79.81 Å^2
• 可自由旋转的化学键: 5