N-(2-chloropyridin-3-yl)-3-(3-methoxyphenoxymethyl)piperidine-1-carboxamide

• ChemBase编号: 466647
• 分子式: C19H22ClN3O3
• 平均质量: 375.84928
• 单一同位素质量: 375.13496926
• SMILES: C(=O)(N1CC(COc2cc(OC)ccc2)CCC1)Nc1c(nccc1)Cl
• Canonical SMILES: COc1cccc(c1)OCC1CCCN(C1)C(=O)Nc1cccnc1Cl
• InChI: InChI=1S/C19H22ClN3O3/c1-25-15-6-2-7-16(11-15)26-13-14-5-4-10-23(12-14)19(24)22-17-8-3-9-21-18(17)20/h2-3,6-9,11,14H,4-5,10,12-13H2,1H3,(H,22,24)
• InChIKey: JILBOZNYFPBUIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-chloropyridin-3-yl)-3-(3-methoxyphenoxymethyl)piperidine-1-carboxamide
• IUPAC传统名: N-(2-chloropyridin-3-yl)-3-(3-methoxyphenoxymethyl)piperidine-1-carboxamide
• 别名: N-(2-chloropyridin-3-yl)-3-[(3-methoxyphenoxy)methyl]piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.27407
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9280038
• LogD (pH = 7.4): 2.9279544
• Log P: 2.9280095
• 摩尔折射率: 102.2669 cm^3
• 极化性: 38.68498 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: 4
• 质子供体: 1
• Log P: 2.86
• LOG S: -4.38
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 5