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

• ChemBase编号: 503759
• 分子式: C23H31N3O2S
• 平均质量: 413.57614
• 单一同位素质量: 413.21369825
• SMILES: c1(ncc(s1)CN1CCC(CCC(=O)NCC2OCCC2)CC1)c1ccccc1
• Canonical SMILES: O=C(NCC1CCCO1)CCC1CCN(CC1)Cc1cnc(s1)c1ccccc1
• InChI: InChI=1S/C23H31N3O2S/c27-22(24-15-20-7-4-14-28-20)9-8-18-10-12-26(13-11-18)17-21-16-25-23(29-21)19-5-2-1-3-6-19/h1-3,5-6,16,18,20H,4,7-15,17H2,(H,24,27)
• InChIKey: CQBJNKZNHJWMIC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.524279
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.19661121
• LogD (pH = 7.4): 1.8782501
• Log P: 3.2722483
• 摩尔折射率: 127.2264 cm^3
• 极化性: 46.1283 Å^3
• 极化表面积: 54.46 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: 4
• 质子供体: 1
• Log P: 3.21
• LOG S: -4.55
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 8