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

• ChemBase编号: 577543
• 分子式: C23H32N4O3S
• 平均质量: 444.59018
• 单一同位素质量: 444.2195119
• SMILES: c1(ncc(s1)CN1CCC(Oc2c(C(=O)N3CCCC3)ccc(c2)OC)CC1)N(C)C
• Canonical SMILES: COc1ccc(c(c1)OC1CCN(CC1)Cc1cnc(s1)N(C)C)C(=O)N1CCCC1
• InChI: InChI=1S/C23H32N4O3S/c1-25(2)23-24-15-19(31-23)16-26-12-8-17(9-13-26)30-21-14-18(29-3)6-7-20(21)22(28)27-10-4-5-11-27/h6-7,14-15,17H,4-5,8-13,16H2,1-3H3
• InChIKey: HHYFKAKTELEBNB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.55436593
• LogD (pH = 7.4): 2.2475533
• Log P: 2.6964984
• 摩尔折射率: 124.3553 cm^3
• 极化性: 47.044704 Å^3
• 极化表面积: 58.14 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: 0
• Log P: 2.44
• LOG S: -3.89
• 极化表面积: 58.14 Å^2
• 可自由旋转的化学键: 5