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

• ChemBase编号: 487254
• 分子式: C17H30N4S
• 平均质量: 322.5119
• 单一同位素质量: 322.21911798
• SMILES: c1(ncc(s1)CN1CCC(C(N2CCCC2)C)CC1)N(C)C
• Canonical SMILES: CC(N1CCCC1)C1CCN(CC1)Cc1cnc(s1)N(C)C
• InChI: InChI=1S/C17H30N4S/c1-14(21-8-4-5-9-21)15-6-10-20(11-7-15)13-16-12-18-17(22-16)19(2)3/h12,14-15H,4-11,13H2,1-3H3
• InChIKey: HDPPRDAWWBFEEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-5-({4-[1-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}methyl)-1,3-thiazol-2-amine
• IUPAC传统名: N,N-dimethyl-5-({4-[1-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}methyl)-1,3-thiazol-2-amine
• 别名: N,N-dimethyl-5-({4-[1-(1-pyrrolidinyl)ethyl]-1-piperidinyl}methyl)-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): -3.1365206
• LogD (pH = 7.4): -1.0054328
• Log P: 2.807948
• 摩尔折射率: 95.724 cm^3
• 极化性: 36.609207 Å^3
• 极化表面积: 22.61 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.73
• LOG S: -2.02
• 极化表面积: 22.61 Å^2
• 可自由旋转的化学键: 5