N-{1-[(3-methoxyphenyl)methyl]piperidin-3-yl}-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide

• ChemBase编号: 573131
• 分子式: C22H30N4O2S
• 平均质量: 414.5642
• 单一同位素质量: 414.20894722
• SMILES: c1(sc(nc1)CN1CCCC1)C(=O)NC1CN(Cc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)CN1CCCC(C1)NC(=O)c1cnc(s1)CN1CCCC1
• InChI: InChI=1S/C22H30N4O2S/c1-28-19-8-4-6-17(12-19)14-26-11-5-7-18(15-26)24-22(27)20-13-23-21(29-20)16-25-9-2-3-10-25/h4,6,8,12-13,18H,2-3,5,7,9-11,14-16H2,1H3,(H,24,27)
• InChIKey: DMQRMGZYUMUACS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.572076
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.19920792
• LogD (pH = 7.4): 2.1169126
• Log P: 2.310166
• 摩尔折射率: 116.7424 cm^3
• 极化性: 44.919903 Å^3
• 极化表面积: 57.7 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: 5
• 质子供体: 1
• Log P: 3.07
• LOG S: -2.9
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 6