N,N-diethyl-4-[3-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]aniline

• ChemBase编号: 763810
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: N1(C(=O)c2ccc(N(CC)CC)cc2)CC(OCc2cnccc2)CCC1
• Canonical SMILES: CCN(c1ccc(cc1)C(=O)N1CCCC(C1)OCc1cccnc1)CC
• InChI: InChI=1S/C22H29N3O2/c1-3-24(4-2)20-11-9-19(10-12-20)22(26)25-14-6-8-21(16-25)27-17-18-7-5-13-23-15-18/h5,7,9-13,15,21H,3-4,6,8,14,16-17H2,1-2H3
• InChIKey: OJAJGCJZHONQHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-4-[3-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]aniline
• IUPAC传统名: N,N-diethyl-4-[3-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]aniline
• 别名: N,N-diethyl-4-{[3-(3-pyridinylmethoxy)-1-piperidinyl]carbonyl}aniline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.930682
• LogD (pH = 7.4): 3.0171056
• Log P: 3.0182877
• 摩尔折射率: 109.566 cm^3
• 极化性: 41.36757 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.59
• LOG S: -2.79
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 7