ethyl 4-[(3-methoxyphenyl)methyl]-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidine-4-carboxylate

• ChemBase编号: 836799
• 分子式: C24H32N2O3S
• 平均质量: 428.58748
• 单一同位素质量: 428.21336389
• SMILES: n1c(sc2c1CCCC2)CN1CCC(C(=O)OCC)(Cc2cc(OC)ccc2)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)Cc1nc2c(s1)CCCC2)Cc1cccc(c1)OC
• InChI: InChI=1S/C24H32N2O3S/c1-3-29-23(27)24(16-18-7-6-8-19(15-18)28-2)11-13-26(14-12-24)17-22-25-20-9-4-5-10-21(20)30-22/h6-8,15H,3-5,9-14,16-17H2,1-2H3
• InChIKey: GHYRBAZFMYCKNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(3-methoxyphenyl)methyl]-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-[(3-methoxyphenyl)methyl]-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidine-4-carboxylate
• 别名: ethyl 4-(3-methoxybenzyl)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9593093
• LogD (pH = 7.4): 4.446716
• Log P: 4.6577396
• 摩尔折射率: 119.6924 cm^3
• 极化性: 46.666763 Å^3
• 极化表面积: 51.66 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: 5
• 质子供体: 0
• Log P: 4.48
• LOG S: -4.0
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 5