N-[(4-methoxypyridin-2-yl)methyl]-N-methyl-1-[3-(morpholin-4-yl)propyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 649929
• 分子式: C21H32N4O4
• 平均质量: 404.50318
• 单一同位素质量: 404.24235552
• SMILES: C1(C(=O)N(Cc2nccc(c2)OC)C)CN(C(=O)CC1)CCCN1CCOCC1
• Canonical SMILES: COc1ccnc(c1)CN(C(=O)C1CCC(=O)N(C1)CCCN1CCOCC1)C
• InChI: InChI=1S/C21H32N4O4/c1-23(16-18-14-19(28-2)6-7-22-18)21(27)17-4-5-20(26)25(15-17)9-3-8-24-10-12-29-13-11-24/h6-7,14,17H,3-5,8-13,15-16H2,1-2H3
• InChIKey: FKSYZGQTDFPHRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methoxypyridin-2-yl)methyl]-N-methyl-1-[3-(morpholin-4-yl)propyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: N-[(4-methoxypyridin-2-yl)methyl]-N-methyl-1-[3-(morpholin-4-yl)propyl]-6-oxopiperidine-3-carboxamide
• 别名: N-[(4-methoxy-2-pyridinyl)methyl]-N-methyl-1-[3-(4-morpholinyl)propyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.3241107
• LogD (pH = 7.4): -0.7268722
• Log P: -0.60159796
• 摩尔折射率: 109.8128 cm^3
• 极化性: 42.77335 Å^3
• 极化表面积: 75.21 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.36
• LOG S: 0.51
• 极化表面积: 75.21 Å^2
• 可自由旋转的化学键: 7