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

• ChemBase编号: 374243
• 分子式: C25H28ClN3OS
• 平均质量: 454.02732
• 单一同位素质量: 453.16416121
• SMILES: c1(C(=O)N2CCC(C(N(Cc3ccncc3)C)Cc3ccccc3)CC2)c(ccs1)Cl
• Canonical SMILES: CN(C(C1CCN(CC1)C(=O)c1sccc1Cl)Cc1ccccc1)Cc1ccncc1
• InChI: InChI=1S/C25H28ClN3OS/c1-28(18-20-7-12-27-13-8-20)23(17-19-5-3-2-4-6-19)21-9-14-29(15-10-21)25(30)24-22(26)11-16-31-24/h2-8,11-13,16,21,23H,9-10,14-15,17-18H2,1H3
• InChIKey: FONACHLAAFPWDW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4398541
• LogD (pH = 7.4): 2.628972
• Log P: 4.8552732
• 摩尔折射率: 128.3871 cm^3
• 极化性: 49.30116 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.98
• LOG S: -5.13
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 7