1-[2-(dimethylamino)ethyl]-6-oxo-N-[4-(pyridin-2-yl)butyl]piperidine-3-carboxamide

• ChemBase编号: 357691
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: N1(C(=O)CCC(C(=O)NCCCCc2ncccc2)C1)CCN(C)C
• Canonical SMILES: CN(CCN1CC(CCC1=O)C(=O)NCCCCc1ccccn1)C
• InChI: InChI=1S/C19H30N4O2/c1-22(2)13-14-23-15-16(9-10-18(23)24)19(25)21-12-6-4-8-17-7-3-5-11-20-17/h3,5,7,11,16H,4,6,8-10,12-15H2,1-2H3,(H,21,25)
• InChIKey: VSZMMZMCHUJBBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(dimethylamino)ethyl]-6-oxo-N-[4-(pyridin-2-yl)butyl]piperidine-3-carboxamide
• IUPAC传统名: 1-[2-(dimethylamino)ethyl]-6-oxo-N-[4-(pyridin-2-yl)butyl]piperidine-3-carboxamide
• 别名: 1-[2-(dimethylamino)ethyl]-6-oxo-N-[4-(2-pyridinyl)butyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.762384
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.7261083
• LogD (pH = 7.4): -0.6446981
• Log P: 0.46118057
• 摩尔折射率: 98.5684 cm^3
• 极化性: 38.350643 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.08
• LOG S: -1.75
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 8