N-[2-(dimethylamino)ethyl]-3-{1-[(2-phenyl-1,3-thiazol-5-yl)methyl]piperidin-4-yl}propanamide

• ChemBase编号: 381929
• 分子式: C22H32N4OS
• 平均质量: 400.58068
• 单一同位素质量: 400.22968266
• SMILES: c1(ncc(s1)CN1CCC(CCC(=O)NCCN(C)C)CC1)c1ccccc1
• Canonical SMILES: CN(CCNC(=O)CCC1CCN(CC1)Cc1cnc(s1)c1ccccc1)C
• InChI: InChI=1S/C22H32N4OS/c1-25(2)15-12-23-21(27)9-8-18-10-13-26(14-11-18)17-20-16-24-22(28-20)19-6-4-3-5-7-19/h3-7,16,18H,8-15,17H2,1-2H3,(H,23,27)
• InChIKey: PCGUMZKFKQVMQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-3-{1-[(2-phenyl-1,3-thiazol-5-yl)methyl]piperidin-4-yl}propanamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-3-{1-[(2-phenyl-1,3-thiazol-5-yl)methyl]piperidin-4-yl}propanamide
• 别名: N-[2-(dimethylamino)ethyl]-3-{1-[(2-phenyl-1,3-thiazol-5-yl)methyl]-4-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 15.756431
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.0914824
• LogD (pH = 7.4): 0.33865035
• Log P: 2.8723037
• 摩尔折射率: 126.9908 cm^3
• 极化性: 45.857773 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.0
• LOG S: -3.16
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 8