1-{3-[2-(3-methoxyphenyl)ethyl]piperidine-1-carbonyl}cyclopropane-1-carboxamide

• ChemBase编号: 556378
• 分子式: C19H26N2O3
• 平均质量: 330.42134
• 单一同位素质量: 330.1943427
• SMILES: C1(C(=O)N2CC(CCc3cc(OC)ccc3)CCC2)(CC1)C(=O)N
• Canonical SMILES: COc1cccc(c1)CCC1CCCN(C1)C(=O)C1(CC1)C(=O)N
• InChI: InChI=1S/C19H26N2O3/c1-24-16-6-2-4-14(12-16)7-8-15-5-3-11-21(13-15)18(23)19(9-10-19)17(20)22/h2,4,6,12,15H,3,5,7-11,13H2,1H3,(H2,20,22)
• InChIKey: SJWVUEZPFBEIMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[2-(3-methoxyphenyl)ethyl]piperidine-1-carbonyl}cyclopropane-1-carboxamide
• IUPAC传统名: 1-{3-[2-(3-methoxyphenyl)ethyl]piperidine-1-carbonyl}cyclopropane-1-carboxamide
• 别名: 1-({3-[2-(3-methoxyphenyl)ethyl]-1-piperidinyl}carbonyl)cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 16.05354
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2182333
• LogD (pH = 7.4): 2.2182333
• Log P: 2.2182333
• 摩尔折射率: 92.0727 cm^3
• 极化性: 35.83221 Å^3
• 极化表面积: 72.63 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: 2.07
• LOG S: -2.54
• 极化表面积: 72.63 Å^2
• 可自由旋转的化学键: 5