N-[3-(3-{[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl}phenoxy)propyl]-2,2-dimethyloxane-4-carboxamide

• ChemBase编号: 352540
• 分子式: C30H43N3O3
• 平均质量: 493.68072
• 单一同位素质量: 493.33044225
• SMILES: N1(c2c(c(ccc2)C)C)CCN(Cc2cc(OCCCNC(=O)C3CC(OCC3)(C)C)ccc2)CC1
• Canonical SMILES: O=C(C1CCOC(C1)(C)C)NCCCOc1cccc(c1)CN1CCN(CC1)c1cccc(c1C)C
• InChI: InChI=1S/C30H43N3O3/c1-23-8-5-11-28(24(23)2)33-16-14-32(15-17-33)22-25-9-6-10-27(20-25)35-18-7-13-31-29(34)26-12-19-36-30(3,4)21-26/h5-6,8-11,20,26H,7,12-19,21-22H2,1-4H3,(H,31,34)
• InChIKey: FEXHSILWBMMGFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(3-{[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl}phenoxy)propyl]-2,2-dimethyloxane-4-carboxamide
• IUPAC传统名: N-[3-(3-{[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl}phenoxy)propyl]-2,2-dimethyloxane-4-carboxamide
• 别名: N-[3-(3-{[4-(2,3-dimethylphenyl)-1-piperazinyl]methyl}phenoxy)propyl]-2,2-dimethyltetrahydro-2H-pyran-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.60015
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5083256
• LogD (pH = 7.4): 4.2229257
• Log P: 4.722034
• 摩尔折射率: 147.7616 cm^3
• 极化性: 56.707165 Å^3
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.27
• LOG S: -6.0
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 9