N-(2-phenylethyl)-1-[1-(1,3-thiazol-4-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase编号: 687415
• 分子式: C23H32N4OS
• 平均质量: 412.59138
• 单一同位素质量: 412.22968266
• SMILES: N1(CC(C(=O)NCCc2ccccc2)CCC1)C1CCN(Cc2ncsc2)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1cscn1)NCCc1ccccc1
• InChI: InChI=1S/C23H32N4OS/c28-23(24-11-8-19-5-2-1-3-6-19)20-7-4-12-27(15-20)22-9-13-26(14-10-22)16-21-17-29-18-25-21/h1-3,5-6,17-18,20,22H,4,7-16H2,(H,24,28)
• InChIKey: QIPOMCJCTYIHJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-phenylethyl)-1-[1-(1,3-thiazol-4-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC传统名: N-(2-phenylethyl)-1-[1-(1,3-thiazol-4-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
• 别名: N-(2-phenylethyl)-1'-(1,3-thiazol-4-ylmethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.945036
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.355046
• LogD (pH = 7.4): -0.2604516
• Log P: 2.3405993
• 摩尔折射率: 119.0524 cm^3
• 极化性: 46.279438 Å^3
• 极化表面积: 48.47 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: 4
• 质子供体: 1
• Log P: 2.01
• LOG S: -3.92
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 7