4-[(2-methylpyridin-3-yl)oxy]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]piperidine-4-carboxamide

• ChemBase编号: 781423
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: C1(C(=O)NCCC2N(CCC2)C)(Oc2c(nccc2)C)CCNCC1
• Canonical SMILES: CN1CCCC1CCNC(=O)C1(CCNCC1)Oc1cccnc1C
• InChI: InChI=1S/C19H30N4O2/c1-15-17(6-3-10-21-15)25-19(8-12-20-13-9-19)18(24)22-11-7-16-5-4-14-23(16)2/h3,6,10,16,20H,4-5,7-9,11-14H2,1-2H3,(H,22,24)
• InChIKey: NKCJXDLGDANKMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-methylpyridin-3-yl)oxy]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]piperidine-4-carboxamide
• IUPAC传统名: 4-[(2-methylpyridin-3-yl)oxy]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]piperidine-4-carboxamide
• 别名: 4-[(2-methylpyridin-3-yl)oxy]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.128335
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -6.8349624
• LogD (pH = 7.4): -4.0852904
• Log P: 0.040063187
• 摩尔折射率: 98.0512 cm^3
• 极化性: 38.616833 Å^3
• 极化表面积: 66.49 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: 5
• 质子供体: 2
• Log P: 1.22
• LOG S: -2.77
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 6