butyl N-(1-methylpiperidin-4-yl)-N-(pyridin-3-ylmethyl)carbamate

• ChemBase编号: 346065
• 分子式: C17H27N3O2
• 平均质量: 305.41518
• 单一同位素质量: 305.21032712
• SMILES: N(C(=O)OCCCC)(C1CCN(CC1)C)Cc1cnccc1
• Canonical SMILES: CCCCOC(=O)N(C1CCN(CC1)C)Cc1cccnc1
• InChI: InChI=1S/C17H27N3O2/c1-3-4-12-22-17(21)20(14-15-6-5-9-18-13-15)16-7-10-19(2)11-8-16/h5-6,9,13,16H,3-4,7-8,10-12,14H2,1-2H3
• InChIKey: WBCZAJWBECKSCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: butyl N-(1-methylpiperidin-4-yl)-N-(pyridin-3-ylmethyl)carbamate
• IUPAC传统名: butyl N-(1-methylpiperidin-4-yl)-N-(pyridin-3-ylmethyl)carbamate
• 别名: butyl (1-methyl-4-piperidinyl)(3-pyridinylmethyl)carbamate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.89896584
• LogD (pH = 7.4): 0.9353846
• Log P: 1.8938608
• 摩尔折射率: 87.6633 cm^3
• 极化性: 34.22179 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.85
• LOG S: -1.55
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 7