N-methyl-N-(1-{1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]piperidin-4-yl}-2-phenylethyl)pyridine-2-carboxamide

• ChemBase编号: 317556
• 分子式: C27H32N4O2S
• 平均质量: 476.63358
• 单一同位素质量: 476.22459728
• SMILES: C(=O)(N(C(C1CCN(C(=O)CCc2c(ncs2)C)CC1)Cc1ccccc1)C)c1ncccc1
• Canonical SMILES: O=C(N1CCC(CC1)C(N(C(=O)c1ccccn1)C)Cc1ccccc1)CCc1scnc1C
• InChI: InChI=1S/C27H32N4O2S/c1-20-25(34-19-29-20)11-12-26(32)31-16-13-22(14-17-31)24(18-21-8-4-3-5-9-21)30(2)27(33)23-10-6-7-15-28-23/h3-10,15,19,22,24H,11-14,16-18H2,1-2H3
• InChIKey: JGMWYTXFSUZPKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(1-{1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]piperidin-4-yl}-2-phenylethyl)pyridine-2-carboxamide
• IUPAC传统名: N-methyl-N-(1-{1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]piperidin-4-yl}-2-phenylethyl)pyridine-2-carboxamide
• 别名: N-methyl-N-(1-{1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-4-piperidinyl}-2-phenylethyl)-2-pyridinecarboxamide

理论计算性质

JChem

• LogD (pH = 7.4): 3.4281251
• Log P: 3.4281297
• 摩尔折射率: 135.0399 cm^3
• 极化性: 51.726086 Å^3
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4277806

Provided by Chembridge

• Log P: 1.55
• LOG S: -4.95
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 4
• 质子供体: 0