1-[4-(1,3-thiazol-4-yl)phenyl]-N-(thiophen-3-ylmethyl)piperidin-4-amine

• ChemBase编号: 363041
• 分子式: C19H21N3S2
• 平均质量: 355.52014
• 单一同位素质量: 355.11768969
• SMILES: N1(c2ccc(c3ncsc3)cc2)CCC(NCc2cscc2)CC1
• Canonical SMILES: s1ccc(c1)CNC1CCN(CC1)c1ccc(cc1)c1ncsc1
• InChI: InChI=1S/C19H21N3S2/c1-3-18(4-2-16(1)19-13-24-14-21-19)22-8-5-17(6-9-22)20-11-15-7-10-23-12-15/h1-4,7,10,12-14,17,20H,5-6,8-9,11H2
• InChIKey: LCEUFYJDGHDSJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(1,3-thiazol-4-yl)phenyl]-N-(thiophen-3-ylmethyl)piperidin-4-amine
• IUPAC传统名: 1-[4-(1,3-thiazol-4-yl)phenyl]-N-(thiophen-3-ylmethyl)piperidin-4-amine
• 别名: 1-[4-(1,3-thiazol-4-yl)phenyl]-N-(3-thienylmethyl)-4-piperidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.75999486
• LogD (pH = 7.4): 1.9211553
• Log P: 3.9218314
• 摩尔折射率: 102.334 cm^3
• 极化性: 40.279846 Å^3
• 极化表面积: 28.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.89
• LOG S: -4.11
• 极化表面积: 28.16 Å^2
• 可自由旋转的化学键: 5