1-[2-(dimethylamino)ethyl]-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-6-oxopiperidine-3-carboxamide

• ChemBase编号: 495656
• 分子式: C19H36N4O3
• 平均质量: 368.51414
• 单一同位素质量: 368.27874103
• SMILES: N1(C(=O)CCC(C(=O)NCC2CCN(CC2)CCOC)C1)CCN(C)C
• Canonical SMILES: COCCN1CCC(CC1)CNC(=O)C1CCC(=O)N(C1)CCN(C)C
• InChI: InChI=1S/C19H36N4O3/c1-21(2)10-11-23-15-17(4-5-18(23)24)19(25)20-14-16-6-8-22(9-7-16)12-13-26-3/h16-17H,4-15H2,1-3H3,(H,20,25)
• InChIKey: SROBCAPJRMJSBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(dimethylamino)ethyl]-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-[2-(dimethylamino)ethyl]-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-6-oxopiperidine-3-carboxamide
• 别名: 1-[2-(dimethylamino)ethyl]-N-{[1-(2-methoxyethyl)-4-piperidinyl]methyl}-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.984741
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -6.6867237
• LogD (pH = 7.4): -3.3154767
• Log P: -0.65690327
• 摩尔折射率: 103.8921 cm^3
• 极化性: 40.43834 Å^3
• 极化表面积: 65.12 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: 5
• 质子供体: 1
• Log P: 0.11
• LOG S: 0.29
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 7