1-[(2-butoxy-3-methoxyphenyl)methyl]piperidine-4-carboxamide

• ChemBase编号: 770050
• 分子式: C18H28N2O3
• 平均质量: 320.42652
• 单一同位素质量: 320.20999277
• SMILES: c1(c(c(OC)ccc1)OCCCC)CN1CCC(C(=O)N)CC1
• Canonical SMILES: CCCCOc1c(cccc1OC)CN1CCC(CC1)C(=O)N
• InChI: InChI=1S/C18H28N2O3/c1-3-4-12-23-17-15(6-5-7-16(17)22-2)13-20-10-8-14(9-11-20)18(19)21/h5-7,14H,3-4,8-13H2,1-2H3,(H2,19,21)
• InChIKey: OKQJFPJLHGEHTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-butoxy-3-methoxyphenyl)methyl]piperidine-4-carboxamide
• IUPAC传统名: 1-[(2-butoxy-3-methoxyphenyl)methyl]piperidine-4-carboxamide
• 别名: 1-(2-butoxy-3-methoxybenzyl)piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.716833
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.30141002
• LogD (pH = 7.4): 1.4652766
• Log P: 2.189367
• 摩尔折射率: 91.6048 cm^3
• 极化性: 35.781918 Å^3
• 极化表面积: 64.79 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.98
• LOG S: -3.23
• 极化表面积: 64.79 Å^2
• 可自由旋转的化学键: 8