2-[3-(3-methoxyphenoxymethyl)piperidine-1-carbonyl]-N,N-dimethylaniline

• ChemBase编号: 762999
• 分子式: C22H28N2O3
• 平均质量: 368.46932
• 单一同位素质量: 368.20999277
• SMILES: C(=O)(c1c(N(C)C)cccc1)N1CC(COc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)OCC1CCCN(C1)C(=O)c1ccccc1N(C)C
• InChI: InChI=1S/C22H28N2O3/c1-23(2)21-12-5-4-11-20(21)22(25)24-13-7-8-17(15-24)16-27-19-10-6-9-18(14-19)26-3/h4-6,9-12,14,17H,7-8,13,15-16H2,1-3H3
• InChIKey: HGKVZKZTDJPBAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(3-methoxyphenoxymethyl)piperidine-1-carbonyl]-N,N-dimethylaniline
• IUPAC传统名: 2-[3-(3-methoxyphenoxymethyl)piperidine-1-carbonyl]-N,N-dimethylaniline
• 别名: 2-({3-[(3-methoxyphenoxy)methyl]-1-piperidinyl}carbonyl)-N,N-dimethylaniline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3756442
• LogD (pH = 7.4): 3.3759754
• Log P: 3.3759794
• 摩尔折射率: 108.525 cm^3
• 极化性: 41.091778 Å^3
• 极化表面积: 42.01 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: 0
• Log P: 2.68
• LOG S: -4.17
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6