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

• ChemBase编号: 589260
• 分子式: C22H28N2O3
• 平均质量: 368.46932
• 单一同位素质量: 368.20999277
• SMILES: N1(C(=O)c2cc(N(C)C)ccc2)CC(COc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)OCC1CCCN(C1)C(=O)c1cccc(c1)N(C)C
• InChI: InChI=1S/C22H28N2O3/c1-23(2)19-9-4-8-18(13-19)22(25)24-12-6-7-17(15-24)16-27-21-11-5-10-20(14-21)26-3/h4-5,8-11,13-14,17H,6-7,12,15-16H2,1-3H3
• InChIKey: KUHQEQATRZGKMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(3-methoxyphenoxymethyl)piperidine-1-carbonyl]-N,N-dimethylaniline
• IUPAC传统名: 3-[3-(3-methoxyphenoxymethyl)piperidine-1-carbonyl]-N,N-dimethylaniline
• 别名: 3-({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): 3.368679
• LogD (pH = 7.4): 3.375887
• Log P: 3.3759794
• 摩尔折射率: 108.525 cm^3
• 极化性: 41.09063 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: 2.97
• LOG S: -4.42
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6