N-[1-(2-phenylethyl)piperidin-3-yl]-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide

• ChemBase编号: 474468
• 分子式: C22H30N4OS
• 平均质量: 398.5648
• 单一同位素质量: 398.2140326
• SMILES: c1(sc(nc1)CN1CCCC1)C(=O)NC1CN(CCc2ccccc2)CCC1
• Canonical SMILES: O=C(c1cnc(s1)CN1CCCC1)NC1CCCN(C1)CCc1ccccc1
• InChI: InChI=1S/C22H30N4OS/c27-22(20-15-23-21(28-20)17-25-11-4-5-12-25)24-19-9-6-13-26(16-19)14-10-18-7-2-1-3-8-18/h1-3,7-8,15,19H,4-6,9-14,16-17H2,(H,24,27)
• InChIKey: LLQARNXIKDNWRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2-phenylethyl)piperidin-3-yl]-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-[1-(2-phenylethyl)piperidin-3-yl]-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide
• 别名: N-[1-(2-phenylethyl)-3-piperidinyl]-2-(1-pyrrolidinylmethyl)-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.572083
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.3759643
• LogD (pH = 7.4): 2.272615
• Log P: 2.7564983
• 摩尔折射率: 115.0342 cm^3
• 极化性: 44.165066 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: 3.38
• LOG S: -3.6
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 7