N,N-dimethyl-5-({4-[2-(piperidine-1-carbonyl)phenoxy]piperidin-1-yl}methyl)-1,3-thiazol-2-amine

• ChemBase编号: 375327
• 分子式: C23H32N4O2S
• 平均质量: 428.59078
• 单一同位素质量: 428.22459728
• SMILES: c1(ncc(s1)CN1CCC(Oc2c(C(=O)N3CCCCC3)cccc2)CC1)N(C)C
• Canonical SMILES: O=C(c1ccccc1OC1CCN(CC1)Cc1cnc(s1)N(C)C)N1CCCCC1
• InChI: InChI=1S/C23H32N4O2S/c1-25(2)23-24-16-19(30-23)17-26-14-10-18(11-15-26)29-21-9-5-4-8-20(21)22(28)27-12-6-3-7-13-27/h4-5,8-9,16,18H,3,6-7,10-15,17H2,1-2H3
• InChIKey: QDXOBWRGHKICRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-5-({4-[2-(piperidine-1-carbonyl)phenoxy]piperidin-1-yl}methyl)-1,3-thiazol-2-amine
• IUPAC传统名: N,N-dimethyl-5-({4-[2-(piperidine-1-carbonyl)phenoxy]piperidin-1-yl}methyl)-1,3-thiazol-2-amine
• 别名: N,N-dimethyl-5-({4-[2-(1-piperidinylcarbonyl)phenoxy]-1-piperidinyl}methyl)-1,3-thiazol-2-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1311654
• LogD (pH = 7.4): 2.8323345
• Log P: 3.2987385
• 摩尔折射率: 122.4931 cm^3
• 极化性: 46.352592 Å^3
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.97
• LOG S: -4.56
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 5