1-methyl-N-(3-{4-[(4-phenyl-1,2,3,6-tetrahydropyridin-1-yl)methyl]phenoxy}propyl)piperidine-2-carboxamide

• ChemBase编号: 689266
• 分子式: C28H37N3O2
• 平均质量: 447.61228
• 单一同位素质量: 447.28857744
• SMILES: N1(C(C(=O)NCCCOc2ccc(CN3CC=C(CC3)c3ccccc3)cc2)CCCC1)C
• Canonical SMILES: CN1CCCCC1C(=O)NCCCOc1ccc(cc1)CN1CCC(=CC1)c1ccccc1
• InChI: InChI=1S/C28H37N3O2/c1-30-18-6-5-10-27(30)28(32)29-17-7-21-33-26-13-11-23(12-14-26)22-31-19-15-25(16-20-31)24-8-3-2-4-9-24/h2-4,8-9,11-15,27H,5-7,10,16-22H2,1H3,(H,29,32)
• InChIKey: ZOXTWZIMLPTYOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-(3-{4-[(4-phenyl-1,2,3,6-tetrahydropyridin-1-yl)methyl]phenoxy}propyl)piperidine-2-carboxamide
• IUPAC传统名: 1-methyl-N-(3-{4-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]phenoxy}propyl)piperidine-2-carboxamide
• 别名: 1-methyl-N-(3-{4-[(4-phenyl-3,6-dihydro-1(2H)-pyridinyl)methyl]phenoxy}propyl)-2-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.517347
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1332697
• LogD (pH = 7.4): 2.3745449
• Log P: 3.9528654
• 摩尔折射率: 136.1208 cm^3
• 极化性: 52.73132 Å^3
• 极化表面积: 44.81 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: 5.45
• LOG S: -4.33
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 9