N-[(1-{[4-(propan-2-yl)-1,3-thiazol-2-yl]methyl}piperidin-3-yl)methyl]naphthalene-1-carboxamide

• ChemBase编号: 827923
• 分子式: C24H29N3OS
• 平均质量: 407.57156
• 单一同位素质量: 407.20313356
• SMILES: n1c(csc1CN1CC(CNC(=O)c2c3c(ccc2)cccc3)CCC1)C(C)C
• Canonical SMILES: O=C(c1cccc2c1cccc2)NCC1CCCN(C1)Cc1scc(n1)C(C)C
• InChI: InChI=1S/C24H29N3OS/c1-17(2)22-16-29-23(26-22)15-27-12-6-7-18(14-27)13-25-24(28)21-11-5-9-19-8-3-4-10-20(19)21/h3-5,8-11,16-18H,6-7,12-15H2,1-2H3,(H,25,28)
• InChIKey: KSRFHOQCQXMEIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-{[4-(propan-2-yl)-1,3-thiazol-2-yl]methyl}piperidin-3-yl)methyl]naphthalene-1-carboxamide
• IUPAC传统名: N-({1-[(4-isopropyl-1,3-thiazol-2-yl)methyl]piperidin-3-yl}methyl)naphthalene-1-carboxamide
• 别名: N-({1-[(4-isopropyl-1,3-thiazol-2-yl)methyl]-3-piperidinyl}methyl)-1-naphthamide

理论计算性质

JChem

• Acid pKa: 15.402775
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5515468
• LogD (pH = 7.4): 4.121053
• Log P: 4.397327
• 摩尔折射率: 119.5945 cm^3
• 极化性: 47.184875 Å^3
• 极化表面积: 45.23 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: 1
• Log P: 4.27
• LOG S: -5.65
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5