4-chloro-5-{[3-(3-methoxybenzoyl)piperidin-1-yl]methyl}-N,N-dimethyl-1,3-thiazol-2-amine

• ChemBase编号: 618830
• 分子式: C19H24ClN3O2S
• 平均质量: 393.93076
• 单一同位素质量: 393.1277757
• SMILES: n1c(sc(c1Cl)CN1CC(C(=O)c2cc(OC)ccc2)CCC1)N(C)C
• Canonical SMILES: COc1cccc(c1)C(=O)C1CCCN(C1)Cc1sc(nc1Cl)N(C)C
• InChI: InChI=1S/C19H24ClN3O2S/c1-22(2)19-21-18(20)16(26-19)12-23-9-5-7-14(11-23)17(24)13-6-4-8-15(10-13)25-3/h4,6,8,10,14H,5,7,9,11-12H2,1-3H3
• InChIKey: LNBSBQYXCCSHHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-5-{[3-(3-methoxybenzoyl)piperidin-1-yl]methyl}-N,N-dimethyl-1,3-thiazol-2-amine
• IUPAC传统名: 4-chloro-5-{[3-(3-methoxybenzoyl)piperidin-1-yl]methyl}-N,N-dimethyl-1,3-thiazol-2-amine
• 别名: (1-{[4-chloro-2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-3-piperidinyl)(3-methoxyphenyl)methanone

理论计算性质

JChem

• Acid pKa: 16.349222
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.7205143
• LogD (pH = 7.4): 4.0251374
• Log P: 4.1479764
• 摩尔折射率: 107.8694 cm^3
• 极化性: 40.743 Å^3
• 极化表面积: 45.67 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: 4.19
• LOG S: -3.56
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 4