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

• ChemBase编号: 720310
• 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(CCC(=O)O)CC1
• Canonical SMILES: OC(=O)CCN1CCC(CC1)N1CCCC(C1)C(=O)NCc1ccccn1
• InChI: InChI=1S/C20H30N4O3/c25-19(26)8-13-23-11-6-18(7-12-23)24-10-3-4-16(15-24)20(27)22-14-17-5-1-2-9-21-17/h1-2,5,9,16,18H,3-4,6-8,10-15H2,(H,22,27)(H,25,26)
• InChIKey: GZBYKUZFCUOXQH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.4498467
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.620653
• LogD (pH = 7.4): -2.948352
• Log P: -2.6012588
• 摩尔折射率: 103.1035 cm^3
• 极化性: 40.375885 Å^3
• 极化表面积: 85.77 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: 2
• Log P: 0.29
• LOG S: -2.19
• 极化表面积: 85.77 Å^2
• 可自由旋转的化学键: 7