4-{3-[(2,3-dihydro-1,4-benzodioxin-6-yl)amino]piperidine-1-carbonyl}-N,N-dimethylpiperidine-1-carboxamide

• ChemBase编号: 587273
• 分子式: C22H32N4O4
• 平均质量: 416.51388
• 单一同位素质量: 416.24235552
• SMILES: C(=O)(N1CCC(C(=O)N2CC(Nc3cc4c(OCCO4)cc3)CCC2)CC1)N(C)C
• Canonical SMILES: O=C(N1CCCC(C1)Nc1ccc2c(c1)OCCO2)C1CCN(CC1)C(=O)N(C)C
• InChI: InChI=1S/C22H32N4O4/c1-24(2)22(28)25-10-7-16(8-11-25)21(27)26-9-3-4-18(15-26)23-17-5-6-19-20(14-17)30-13-12-29-19/h5-6,14,16,18,23H,3-4,7-13,15H2,1-2H3
• InChIKey: RZRMCDUPEKFELF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[(2,3-dihydro-1,4-benzodioxin-6-yl)amino]piperidine-1-carbonyl}-N,N-dimethylpiperidine-1-carboxamide
• IUPAC传统名: 4-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidine-1-carbonyl]-N,N-dimethylpiperidine-1-carboxamide
• 别名: 4-{[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-piperidinyl]carbonyl}-N,N-dimethyl-1-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.38412583
• LogD (pH = 7.4): 0.495956
• Log P: 0.49758664
• 摩尔折射率: 115.1783 cm^3
• 极化性: 43.690006 Å^3
• 极化表面积: 74.35 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.34
• LOG S: -4.12
• 极化表面积: 74.35 Å^2
• 可自由旋转的化学键: 3