1-{[2-cyclopropylmethanesulfonyl-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-3-methoxypiperidine

• ChemBase编号: 529102
• 分子式: C17H29N3O4S
• 平均质量: 371.49486
• 单一同位素质量: 371.18787742
• SMILES: c1(S(=O)(=O)CC2CC2)n(c(cn1)CN1CC(OC)CCC1)CCOC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)CC1CC1)CN1CCCC(C1)OC
• InChI: InChI=1S/C17H29N3O4S/c1-23-9-8-20-15(11-19-7-3-4-16(12-19)24-2)10-18-17(20)25(21,22)13-14-5-6-14/h10,14,16H,3-9,11-13H2,1-2H3
• InChIKey: PZWXZZWMMCLSAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-cyclopropylmethanesulfonyl-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-3-methoxypiperidine
• IUPAC传统名: 1-{[2-cyclopropylmethanesulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl}-3-methoxypiperidine
• 别名: 1-{[2-[(cyclopropylmethyl)sulfonyl]-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-3-methoxypiperidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.5707286
• LogD (pH = 7.4): 0.76563996
• Log P: 0.7687883
• 摩尔折射率: 96.9638 cm^3
• 极化性: 38.498466 Å^3
• 极化表面积: 73.66 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: 7
• 质子供体: 0
• Log P: 0.89
• LOG S: -0.13
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 7