5-{[({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)(methyl)amino]methyl}-N,N-dimethyl-1,3-thiazol-2-amine

• ChemBase编号: 836666
• 分子式: C21H31ClN4S
• 平均质量: 407.01564
• 单一同位素质量: 406.19579569
• SMILES: c1(ncc(s1)CN(CC1CN(CCc2ccc(Cl)cc2)CCC1)C)N(C)C
• Canonical SMILES: CN(Cc1cnc(s1)N(C)C)CC1CCCN(C1)CCc1ccc(cc1)Cl
• InChI: InChI=1S/C21H31ClN4S/c1-24(2)21-23-13-20(27-21)16-25(3)14-18-5-4-11-26(15-18)12-10-17-6-8-19(22)9-7-17/h6-9,13,18H,4-5,10-12,14-16H2,1-3H3
• InChIKey: KMDCRQINTXNQGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)(methyl)amino]methyl}-N,N-dimethyl-1,3-thiazol-2-amine
• IUPAC传统名: 5-{[({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)(methyl)amino]methyl}-N,N-dimethyl-1,3-thiazol-2-amine
• 别名: 5-{[({1-[2-(4-chlorophenyl)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: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.4414396
• LogD (pH = 7.4): 2.168092
• Log P: 4.6443114
• 摩尔折射率: 117.8378 cm^3
• 极化性: 45.030384 Å^3
• 极化表面积: 22.61 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.39
• LOG S: -4.04
• 极化表面积: 22.61 Å^2
• 可自由旋转的化学键: 7