N-methyl-4-[(2-methylpyridin-3-yl)oxy]-N-(oxan-2-ylmethyl)piperidine-4-carboxamide

• ChemBase编号: 634529
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: C1(C(=O)N(CC2OCCCC2)C)(Oc2c(nccc2)C)CCNCC1
• Canonical SMILES: CN(C(=O)C1(CCNCC1)Oc1cccnc1C)CC1CCCCO1
• InChI: InChI=1S/C19H29N3O3/c1-15-17(7-5-10-21-15)25-19(8-11-20-12-9-19)18(23)22(2)14-16-6-3-4-13-24-16/h5,7,10,16,20H,3-4,6,8-9,11-14H2,1-2H3
• InChIKey: FDVGMKHYGJNJPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-4-[(2-methylpyridin-3-yl)oxy]-N-(oxan-2-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: N-methyl-4-[(2-methylpyridin-3-yl)oxy]-N-(oxan-2-ylmethyl)piperidine-4-carboxamide
• 别名: N-methyl-4-[(2-methylpyridin-3-yl)oxy]-N-(tetrahydro-2H-pyran-2-ylmethyl)piperidine-4-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.951895
• LogD (pH = 7.4): -1.6006137
• Log P: 0.58272815
• 摩尔折射率: 95.7079 cm^3
• 极化性: 37.789204 Å^3
• 极化表面积: 63.69 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: 5
• 质子供体: 1
• Log P: 1.65
• LOG S: -3.15
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 5