N-[2-(1-methylpiperidin-2-yl)ethyl]-6-(1,4-oxazepan-4-yl)pyridine-3-carboxamide

• ChemBase编号: 652592
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: c1(ncc(C(=O)NCCC2N(C)CCCC2)cc1)N1CCCOCC1
• Canonical SMILES: CN1CCCCC1CCNC(=O)c1ccc(nc1)N1CCOCCC1
• InChI: InChI=1S/C19H30N4O2/c1-22-10-3-2-5-17(22)8-9-20-19(24)16-6-7-18(21-15-16)23-11-4-13-25-14-12-23/h6-7,15,17H,2-5,8-14H2,1H3,(H,20,24)
• InChIKey: HEISYFFCXAJXNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1-methylpiperidin-2-yl)ethyl]-6-(1,4-oxazepan-4-yl)pyridine-3-carboxamide
• IUPAC传统名: N-[2-(1-methylpiperidin-2-yl)ethyl]-6-(1,4-oxazepan-4-yl)pyridine-3-carboxamide
• 别名: N-[2-(1-methyl-2-piperidinyl)ethyl]-6-(1,4-oxazepan-4-yl)nicotinamide

理论计算性质

JChem

• Acid pKa: 14.610882
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0006118
• LogD (pH = 7.4): -0.43362954
• Log P: 1.3625879
• 摩尔折射率: 101.2549 cm^3
• 极化性: 38.10592 Å^3
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.41
• LOG S: -3.42
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 5