N-(pyridin-3-ylmethyl)-4-(4-{[2-(thiophen-2-yl)ethyl]amino}piperidin-1-yl)benzamide

• ChemBase编号: 437445
• 分子式: C24H28N4OS
• 平均质量: 420.57032
• 单一同位素质量: 420.19838254
• SMILES: N1(c2ccc(C(=O)NCc3cnccc3)cc2)CCC(CC1)NCCc1sccc1
• Canonical SMILES: O=C(c1ccc(cc1)N1CCC(CC1)NCCc1cccs1)NCc1cccnc1
• InChI: InChI=1S/C24H28N4OS/c29-24(27-18-19-3-1-12-25-17-19)20-5-7-22(8-6-20)28-14-10-21(11-15-28)26-13-9-23-4-2-16-30-23/h1-8,12,16-17,21,26H,9-11,13-15,18H2,(H,27,29)
• InChIKey: PKJWWLWPWQEXNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(pyridin-3-ylmethyl)-4-(4-{[2-(thiophen-2-yl)ethyl]amino}piperidin-1-yl)benzamide
• IUPAC传统名: N-(pyridin-3-ylmethyl)-4-(4-{[2-(thiophen-2-yl)ethyl]amino}piperidin-1-yl)benzamide
• 别名: N-(3-pyridinylmethyl)-4-(4-{[2-(2-thienyl)ethyl]amino}-1-piperidinyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.607461
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.0622109
• LogD (pH = 7.4): 0.6755384
• Log P: 3.2321806
• 摩尔折射率: 123.4417 cm^3
• 极化性: 46.68433 Å^3
• 极化表面积: 57.26 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: 3
• 质子供体: 2
• Log P: 2.79
• LOG S: -5.83
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 8