ethyl 2-({3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolidine-1-carbonyl}amino)acetate

• ChemBase编号: 742534
• 分子式: C20H30N4O3
• 平均质量: 374.4772
• 单一同位素质量: 374.23179084
• SMILES: N1(C(=O)NCC(=O)OCC)CC(C2CCN(Cc3cnccc3)CC2)CC1
• Canonical SMILES: CCOC(=O)CNC(=O)N1CCC(C1)C1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C20H30N4O3/c1-2-27-19(25)13-22-20(26)24-11-7-18(15-24)17-5-9-23(10-6-17)14-16-4-3-8-21-12-16/h3-4,8,12,17-18H,2,5-7,9-11,13-15H2,1H3,(H,22,26)
• InChIKey: WTHBHKXMJGCJKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-({3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolidine-1-carbonyl}amino)acetate
• IUPAC传统名: ethyl 2-{3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolidine-1-carbonylamino}acetate
• 别名: ethyl N-({3-[1-(3-pyridinylmethyl)-4-piperidinyl]-1-pyrrolidinyl}carbonyl)glycinate

理论计算性质

JChem

• Acid pKa: 14.950118
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.4221911
• LogD (pH = 7.4): -0.6931609
• Log P: 0.5401421
• 摩尔折射率: 103.5778 cm^3
• 极化性: 40.24107 Å^3
• 极化表面积: 74.77 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: 5
• 质子供体: 1
• Log P: 1.86
• LOG S: -4.11
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 5