N-[(3-chlorophenyl)methyl]-3-(1-{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}piperidin-4-yl)propanamide

• ChemBase编号: 606650
• 分子式: C23H31ClN4OS
• 平均质量: 447.03644
• 单一同位素质量: 446.19071031
• SMILES: c1(ncc(s1)CN1CCC(CCC(=O)NCc2cc(Cl)ccc2)CC1)N1CCCC1
• Canonical SMILES: O=C(NCc1cccc(c1)Cl)CCC1CCN(CC1)Cc1cnc(s1)N1CCCC1
• InChI: InChI=1S/C23H31ClN4OS/c24-20-5-3-4-19(14-20)15-25-22(29)7-6-18-8-12-27(13-9-18)17-21-16-26-23(30-21)28-10-1-2-11-28/h3-5,14,16,18H,1-2,6-13,15,17H2,(H,25,29)
• InChIKey: CLAMMALYJFRREK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -5.92
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 3
• 质子供体: 1
• Log P: 4.39

JChem

• 摩尔折射率: 124.7304 cm^3
• 极化性: 47.755062 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 14.834561
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4998331
• LogD (pH = 7.4): 3.2549438
• Log P: 4.3554983