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

• ChemBase编号: 832778
• 分子式: C20H30N4O3
• 平均质量: 374.4772
• 单一同位素质量: 374.23179084
• SMILES: N1(CC(C(=O)NCc2ncccc2)CCC1)C1CCN(CC(=O)OC)CC1
• Canonical SMILES: COC(=O)CN1CCC(CC1)N1CCCC(C1)C(=O)NCc1ccccn1
• InChI: InChI=1S/C20H30N4O3/c1-27-19(25)15-23-11-7-18(8-12-23)24-10-4-5-16(14-24)20(26)22-13-17-6-2-3-9-21-17/h2-3,6,9,16,18H,4-5,7-8,10-15H2,1H3,(H,22,26)
• InChIKey: HNJWPNWTIYPLRZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.395378
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.5133162
• LogD (pH = 7.4): -2.5806808
• Log P: 0.0748771
• 摩尔折射率: 103.1732 cm^3
• 极化性: 40.62664 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: 6
• 质子供体: 1
• Log P: 0.59
• LOG S: -1.13
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 7