N-[3-(4-{[1-(2-methyl-1,3-thiazol-4-yl)ethyl]amino}piperidin-1-yl)phenyl]cyclopropanecarboxamide

• ChemBase编号: 641260
• 分子式: C21H28N4OS
• 平均质量: 384.53822
• 单一同位素质量: 384.19838254
• SMILES: n1c(csc1C)C(NC1CCN(c2cc(NC(=O)C3CC3)ccc2)CC1)C
• Canonical SMILES: O=C(C1CC1)Nc1cccc(c1)N1CCC(CC1)NC(c1csc(n1)C)C
• InChI: InChI=1S/C21H28N4OS/c1-14(20-13-27-15(2)23-20)22-17-8-10-25(11-9-17)19-5-3-4-18(12-19)24-21(26)16-6-7-16/h3-5,12-14,16-17,22H,6-11H2,1-2H3,(H,24,26)
• InChIKey: JFVOOZFGHMXRIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(4-{[1-(2-methyl-1,3-thiazol-4-yl)ethyl]amino}piperidin-1-yl)phenyl]cyclopropanecarboxamide
• IUPAC传统名: N-[3-(4-{[1-(2-methyl-1,3-thiazol-4-yl)ethyl]amino}piperidin-1-yl)phenyl]cyclopropanecarboxamide
• 别名: N-[3-(4-{[1-(2-methyl-1,3-thiazol-4-yl)ethyl]amino}-1-piperidinyl)phenyl]cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.94521
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.23483779
• LogD (pH = 7.4): 1.9561667
• Log P: 2.8991213
• 摩尔折射率: 111.1386 cm^3
• 极化性: 42.115448 Å^3
• 极化表面积: 57.26 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: 3
• 质子供体: 2
• Log P: 2.21
• LOG S: -5.26
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 6