({1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}methyl)(methyl){[4-(propan-2-yl)-1,3-thiazol-2-yl]methyl}amine

• ChemBase编号: 840289
• 分子式: C23H35N3OS
• 平均质量: 401.6085
• 单一同位素质量: 401.25008376
• SMILES: n1c(csc1CN(CC1CCN(CCc2ccc(cc2)OC)CC1)C)C(C)C
• Canonical SMILES: COc1ccc(cc1)CCN1CCC(CC1)CN(Cc1scc(n1)C(C)C)C
• InChI: InChI=1S/C23H35N3OS/c1-18(2)22-17-28-23(24-22)16-25(3)15-20-10-13-26(14-11-20)12-9-19-5-7-21(27-4)8-6-19/h5-8,17-18,20H,9-16H2,1-4H3
• InChIKey: QVNVKQACHQFANT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}methyl)(methyl){[4-(propan-2-yl)-1,3-thiazol-2-yl]methyl}amine
• IUPAC传统名: [(4-isopropyl-1,3-thiazol-2-yl)methyl]({1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}methyl)methylamine
• 别名: 1-(4-isopropyl-1,3-thiazol-2-yl)-N-({1-[2-(4-methoxyphenyl)ethyl]-4-piperidinyl}methyl)-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1928648
• LogD (pH = 7.4): 1.9160365
• Log P: 4.364364
• 摩尔折射率: 119.0289 cm^3
• 极化性: 46.32393 Å^3
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.44
• LOG S: -3.6
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 7