N-{1-[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-4-yl]-2-(3-methoxyphenyl)ethyl}-N-methylpyridine-2-carboxamide

• ChemBase编号: 547503
• 分子式: C30H35N3O3
• 平均质量: 485.6172
• 单一同位素质量: 485.267842
• SMILES: C(=O)(N(C(Cc1cc(OC)ccc1)C1CCN(Cc2cc3c(OCC3)cc2)CC1)C)c1ncccc1
• Canonical SMILES: COc1cccc(c1)CC(N(C(=O)c1ccccn1)C)C1CCN(CC1)Cc1ccc2c(c1)CCO2
• InChI: InChI=1S/C30H35N3O3/c1-32(30(34)27-8-3-4-14-31-27)28(20-22-6-5-7-26(19-22)35-2)24-11-15-33(16-12-24)21-23-9-10-29-25(18-23)13-17-36-29/h3-10,14,18-19,24,28H,11-13,15-17,20-21H2,1-2H3
• InChIKey: JIAFHGLPDBYHKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-4-yl]-2-(3-methoxyphenyl)ethyl}-N-methylpyridine-2-carboxamide
• IUPAC传统名: N-{1-[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-4-yl]-2-(3-methoxyphenyl)ethyl}-N-methylpyridine-2-carboxamide
• 别名: N-[1-[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-piperidinyl]-2-(3-methoxyphenyl)ethyl]-N-methyl-2-pyridinecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5246438
• LogD (pH = 7.4): 3.2643836
• Log P: 4.4487433
• 摩尔折射率: 142.5564 cm^3
• 极化性: 54.899673 Å^3
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.82
• LOG S: -4.14
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 7