methyl 1-{[4-(5-methylpyridin-2-yl)piperidin-4-yl]methyl}piperidine-4-carboxylate

• ChemBase编号: 432602
• 分子式: C19H29N3O2
• 平均质量: 331.45246
• 单一同位素质量: 331.22597718
• SMILES: C1(c2ncc(cc2)C)(CN2CCC(C(=O)OC)CC2)CCNCC1
• Canonical SMILES: COC(=O)C1CCN(CC1)CC1(CCNCC1)c1ccc(cn1)C
• InChI: InChI=1S/C19H29N3O2/c1-15-3-4-17(21-13-15)19(7-9-20-10-8-19)14-22-11-5-16(6-12-22)18(23)24-2/h3-4,13,16,20H,5-12,14H2,1-2H3
• InChIKey: YONAMVJLZTWHIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-{[4-(5-methylpyridin-2-yl)piperidin-4-yl]methyl}piperidine-4-carboxylate
• IUPAC传统名: methyl 1-{[4-(5-methylpyridin-2-yl)piperidin-4-yl]methyl}piperidine-4-carboxylate
• 别名: methyl 1-{[4-(5-methylpyridin-2-yl)piperidin-4-yl]methyl}piperidine-4-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.212777
• LogD (pH = 7.4): -1.7066166
• Log P: 1.7069372
• 摩尔折射率: 95.1189 cm^3
• 极化性: 37.415665 Å^3
• 极化表面积: 54.46 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: 0.86
• LOG S: -1.34
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5