1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-[3-(propan-2-yloxy)benzoyl]piperidine

• ChemBase编号: 395268
• 分子式: C20H26N2O2S
• 平均质量: 358.49764
• 单一同位素质量: 358.17149908
• SMILES: n1c(sc(c1)CN1CC(C(=O)c2cc(OC(C)C)ccc2)CCC1)C
• Canonical SMILES: CC(Oc1cccc(c1)C(=O)C1CCCN(C1)Cc1cnc(s1)C)C
• InChI: InChI=1S/C20H26N2O2S/c1-14(2)24-18-8-4-6-16(10-18)20(23)17-7-5-9-22(12-17)13-19-11-21-15(3)25-19/h4,6,8,10-11,14,17H,5,7,9,12-13H2,1-3H3
• InChIKey: YYVJQPRHHJDSOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-[3-(propan-2-yloxy)benzoyl]piperidine
• IUPAC传统名: 3-(3-isopropoxybenzoyl)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidine
• 别名: (3-isopropoxyphenyl){1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 16.34664
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3118355
• LogD (pH = 7.4): 2.9963937
• Log P: 3.4279084
• 摩尔折射率: 101.7095 cm^3
• 极化性: 39.39488 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.03
• LOG S: -3.55
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 5