1-(2-methoxyethyl)-N-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 387220
• 分子式: C20H30N2O2
• 平均质量: 330.4644
• 单一同位素质量: 330.23072821
• SMILES: C1(C(=O)NCc2cc3c(cc2)CCCC3)CN(CCC1)CCOC
• Canonical SMILES: COCCN1CCCC(C1)C(=O)NCc1ccc2c(c1)CCCC2
• InChI: InChI=1S/C20H30N2O2/c1-24-12-11-22-10-4-7-19(15-22)20(23)21-14-16-8-9-17-5-2-3-6-18(17)13-16/h8-9,13,19H,2-7,10-12,14-15H2,1H3,(H,21,23)
• InChIKey: RKAZSOGQCQXATG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-N-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-(2-methoxyethyl)-N-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)piperidine-3-carboxamide
• 别名: 1-(2-methoxyethyl)-N-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.872894
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.28135416
• LogD (pH = 7.4): 1.2638049
• Log P: 2.9656727
• 摩尔折射率: 98.0732 cm^3
• 极化性: 37.922577 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.81
• LOG S: -4.01
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6