(2-methoxyethyl)({1-[1-(3-methylthiophene-2-carbonyl)piperidin-4-yl]-2-phenylethyl})(pyridin-2-ylmethyl)amine

• ChemBase编号: 497190
• 分子式: C28H35N3O2S
• 平均质量: 477.6614
• 单一同位素质量: 477.24499838
• SMILES: C(=O)(c1c(ccs1)C)N1CCC(C(N(Cc2ncccc2)CCOC)Cc2ccccc2)CC1
• Canonical SMILES: COCCN(C(C1CCN(CC1)C(=O)c1sccc1C)Cc1ccccc1)Cc1ccccn1
• InChI: InChI=1S/C28H35N3O2S/c1-22-13-19-34-27(22)28(32)30-15-11-24(12-16-30)26(20-23-8-4-3-5-9-23)31(17-18-33-2)21-25-10-6-7-14-29-25/h3-10,13-14,19,24,26H,11-12,15-18,20-21H2,1-2H3
• InChIKey: FATWGKMBIAUBMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-methoxyethyl)({1-[1-(3-methylthiophene-2-carbonyl)piperidin-4-yl]-2-phenylethyl})(pyridin-2-ylmethyl)amine
• IUPAC传统名: (2-methoxyethyl)({1-[1-(3-methylthiophene-2-carbonyl)piperidin-4-yl]-2-phenylethyl})(pyridin-2-ylmethyl)amine
• 别名: (2-methoxyethyl)(1-{1-[(3-methyl-2-thienyl)carbonyl]-4-piperidinyl}-2-phenylethyl)(2-pyridinylmethyl)amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9272639
• LogD (pH = 7.4): 3.6787386
• Log P: 4.799146
• 摩尔折射率: 139.1448 cm^3
• 极化性: 53.544346 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.83
• LOG S: -3.88
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 9