methyl 1-{3-[(2-hydroxyethyl)amino]-5-(pyrrolidine-1-sulfonyl)benzoyl}piperidine-2-carboxylate

• ChemBase编号: 515653
• 分子式: C20H29N3O6S
• 平均质量: 439.52576
• 单一同位素质量: 439.17770666
• SMILES: S(=O)(=O)(c1cc(C(=O)N2C(C(=O)OC)CCCC2)cc(c1)NCCO)N1CCCC1
• Canonical SMILES: OCCNc1cc(cc(c1)S(=O)(=O)N1CCCC1)C(=O)N1CCCCC1C(=O)OC
• InChI: InChI=1S/C20H29N3O6S/c1-29-20(26)18-6-2-3-10-23(18)19(25)15-12-16(21-7-11-24)14-17(13-15)30(27,28)22-8-4-5-9-22/h12-14,18,21,24H,2-11H2,1H3
• InChIKey: ASWJPXSOKCRWEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-{3-[(2-hydroxyethyl)amino]-5-(pyrrolidine-1-sulfonyl)benzoyl}piperidine-2-carboxylate
• IUPAC传统名: methyl 1-{3-[(2-hydroxyethyl)amino]-5-(pyrrolidine-1-sulfonyl)benzoyl}piperidine-2-carboxylate
• 别名: methyl 1-[3-[(2-hydroxyethyl)amino]-5-(1-pyrrolidinylsulfonyl)benzoyl]-2-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 15.58841
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.19912624
• LogD (pH = 7.4): 0.19929239
• Log P: 0.19929451
• 摩尔折射率: 113.6492 cm^3
• 极化性: 43.560905 Å^3
• 极化表面积: 116.25 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: 2
• Log P: 1.37
• LOG S: -4.01
• 极化表面积: 116.25 Å^2
• 可自由旋转的化学键: 6