3-{1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidin-4-yl}-N-(oxolan-2-ylmethyl)propanamide

• ChemBase编号: 602454
• 分子式: C18H29N3O2S
• 平均质量: 351.50676
• 单一同位素质量: 351.19804818
• SMILES: n1c(sc(c1)CN1CCC(CCC(=O)NCC2OCCC2)CC1)C
• Canonical SMILES: O=C(NCC1CCCO1)CCC1CCN(CC1)Cc1cnc(s1)C
• InChI: InChI=1S/C18H29N3O2S/c1-14-19-12-17(24-14)13-21-8-6-15(7-9-21)4-5-18(22)20-11-16-3-2-10-23-16/h12,15-16H,2-11,13H2,1H3,(H,20,22)
• InChIKey: JZAPNPFJVHBUFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidin-4-yl}-N-(oxolan-2-ylmethyl)propanamide
• IUPAC传统名: 3-{1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidin-4-yl}-N-(oxolan-2-ylmethyl)propanamide
• 别名: 3-{1-[(2-methyl-1,3-thiazol-5-yl)methyl]-4-piperidinyl}-N-(tetrahydro-2-furanylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.593643
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5575734
• LogD (pH = 7.4): 0.18101758
• Log P: 1.3705428
• 摩尔折射率: 96.5655 cm^3
• 极化性: 37.628418 Å^3
• 极化表面积: 54.46 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: 4
• 质子供体: 1
• Log P: 1.61
• LOG S: -3.04
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 7