5-{[({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)(methyl)amino]methyl}-N,N-dimethyl-1,3-thiazol-2-amine

• ChemBase编号: 737850
• 分子式: C22H34N4OS
• 平均质量: 402.59656
• 单一同位素质量: 402.24533273
• SMILES: c1(ncc(s1)CN(CC1CN(CCc2c(OC)cccc2)CCC1)C)N(C)C
• Canonical SMILES: COc1ccccc1CCN1CCCC(C1)CN(Cc1cnc(s1)N(C)C)C
• InChI: InChI=1S/C22H34N4OS/c1-24(2)22-23-14-20(28-22)17-25(3)15-18-8-7-12-26(16-18)13-11-19-9-5-6-10-21(19)27-4/h5-6,9-10,14,18H,7-8,11-13,15-17H2,1-4H3
• InChIKey: NXCVHWBPSMKKNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)(methyl)amino]methyl}-N,N-dimethyl-1,3-thiazol-2-amine
• IUPAC传统名: 5-{[({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)(methyl)amino]methyl}-N,N-dimethyl-1,3-thiazol-2-amine
• 别名: 5-{[({1-[2-(2-methoxyphenyl)ethyl]-3-piperidinyl}methyl)(methyl)amino]methyl}-N,N-dimethyl-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): -1.1678753
• LogD (pH = 7.4): 1.5519286
• Log P: 3.8825953
• 摩尔折射率: 119.4962 cm^3
• 极化性: 45.692806 Å^3
• 极化表面积: 31.84 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: 3.77
• LOG S: -3.44
• 极化表面积: 31.84 Å^2
• 可自由旋转的化学键: 7