4-{5-[3-ethyl-4-(propan-2-yl)piperazine-1-carbonyl]pyridin-2-yl}thiomorpholine

• ChemBase编号: 612849
• 分子式: C19H30N4OS
• 平均质量: 362.5327
• 单一同位素质量: 362.2140326
• SMILES: N1(C(=O)c2cnc(N3CCSCC3)cc2)CC(N(CC1)C(C)C)CC
• Canonical SMILES: CCC1CN(CCN1C(C)C)C(=O)c1ccc(nc1)N1CCSCC1
• InChI: InChI=1S/C19H30N4OS/c1-4-17-14-22(7-8-23(17)15(2)3)19(24)16-5-6-18(20-13-16)21-9-11-25-12-10-21/h5-6,13,15,17H,4,7-12,14H2,1-3H3
• InChIKey: YZCBXSOKXFIEKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-[3-ethyl-4-(propan-2-yl)piperazine-1-carbonyl]pyridin-2-yl}thiomorpholine
• IUPAC传统名: 4-[5-(3-ethyl-4-isopropylpiperazine-1-carbonyl)pyridin-2-yl]thiomorpholine
• 别名: 4-{5-[(3-ethyl-4-isopropyl-1-piperazinyl)carbonyl]-2-pyridinyl}thiomorpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.23977983
• LogD (pH = 7.4): 2.041195
• Log P: 2.676826
• 摩尔折射率: 107.0354 cm^3
• 极化性: 40.472153 Å^3
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.36
• LOG S: -3.26
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 2