2,6-dimethyl-N-[1-(morpholin-4-ylmethyl)cyclopentyl]pyridine-4-carboxamide

• ChemBase编号: 667720
• 分子式: C18H27N3O2
• 平均质量: 317.42588
• 单一同位素质量: 317.21032712
• SMILES: C(=O)(c1cc(nc(c1)C)C)NC1(CN2CCOCC2)CCCC1
• Canonical SMILES: O=C(c1cc(C)nc(c1)C)NC1(CCCC1)CN1CCOCC1
• InChI: InChI=1S/C18H27N3O2/c1-14-11-16(12-15(2)19-14)17(22)20-18(5-3-4-6-18)13-21-7-9-23-10-8-21/h11-12H,3-10,13H2,1-2H3,(H,20,22)
• InChIKey: KRZKKHQQKOQZSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethyl-N-[1-(morpholin-4-ylmethyl)cyclopentyl]pyridine-4-carboxamide
• IUPAC传统名: 2,6-dimethyl-N-[1-(morpholin-4-ylmethyl)cyclopentyl]pyridine-4-carboxamide
• 别名: 2,6-dimethyl-N-[1-(morpholin-4-ylmethyl)cyclopentyl]isonicotinamide

理论计算性质

JChem

• Acid pKa: 14.61402
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.3130719
• LogD (pH = 7.4): 1.0481744
• Log P: 1.1712447
• 摩尔折射率: 90.4556 cm^3
• 极化性: 34.970924 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.41
• LOG S: -2.72
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 4