ethyl 1-[(2-methyl-1,3-thiazol-5-yl)methyl]-4-(oxan-2-ylmethyl)piperidine-4-carboxylate

• ChemBase编号: 775961
• 分子式: C19H30N2O3S
• 平均质量: 366.5181
• 单一同位素质量: 366.19771383
• SMILES: n1c(sc(c1)CN1CCC(C(=O)OCC)(CC2OCCCC2)CC1)C
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)Cc1cnc(s1)C)CC1CCCCO1
• InChI: InChI=1S/C19H30N2O3S/c1-3-23-18(22)19(12-16-6-4-5-11-24-16)7-9-21(10-8-19)14-17-13-20-15(2)25-17/h13,16H,3-12,14H2,1-2H3
• InChIKey: PTJHCBWYOAXNRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[(2-methyl-1,3-thiazol-5-yl)methyl]-4-(oxan-2-ylmethyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-[(2-methyl-1,3-thiazol-5-yl)methyl]-4-(oxan-2-ylmethyl)piperidine-4-carboxylate
• 别名: ethyl 1-[(2-methyl-1,3-thiazol-5-yl)methyl]-4-(tetrahydro-2H-pyran-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): 0.39562535
• LogD (pH = 7.4): 2.0836236
• Log P: 2.5219162
• 摩尔折射率: 99.5276 cm^3
• 极化性: 39.031258 Å^3
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.65
• LOG S: -3.26
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 5