N-(adamantan-1-ylmethyl)-1-[2-(dimethylamino)ethyl]-N-methyl-6-oxopiperidine-3-carboxamide

• ChemBase编号: 386726
• 分子式: C22H37N3O2
• 平均质量: 375.54808
• 单一同位素质量: 375.28857744
• SMILES: N1(C(=O)CCC(C(=O)N(CC23CC4CC(C3)CC(C2)C4)C)C1)CCN(C)C
• Canonical SMILES: CN(CCN1CC(CCC1=O)C(=O)N(CC12CC3CC(C2)CC(C1)C3)C)C
• InChI: InChI=1S/C22H37N3O2/c1-23(2)6-7-25-14-19(4-5-20(25)26)21(27)24(3)15-22-11-16-8-17(12-22)10-18(9-16)13-22/h16-19H,4-15H2,1-3H3
• InChIKey: FYAYWFDOJDSNCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(adamantan-1-ylmethyl)-1-[2-(dimethylamino)ethyl]-N-methyl-6-oxopiperidine-3-carboxamide
• IUPAC传统名: N-(adamantan-1-ylmethyl)-1-[2-(dimethylamino)ethyl]-N-methyl-6-oxopiperidine-3-carboxamide
• 别名: N-(1-adamantylmethyl)-1-[2-(dimethylamino)ethyl]-N-methyl-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.3024458
• LogD (pH = 7.4): 0.45286927
• Log P: 1.5522311
• 摩尔折射率: 107.6607 cm^3
• 极化性: 42.276676 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.23
• LOG S: -0.92
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5