N-(1,3-benzothiazol-2-ylmethyl)-2-{4-[3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl}-6-(2-methoxyphenyl)pyridine-3-carboxamide

• ChemBase编号: 369613
• 分子式: C32H37N5O3S
• 平均质量: 571.73288
• 单一同位素质量: 571.26171107
• SMILES: c1(nc(c2c(OC)cccc2)ccc1C(=O)NCc1nc2c(s1)cccc2)N1CCC(N2CC(CO)CCC2)CC1
• Canonical SMILES: OCC1CCCN(C1)C1CCN(CC1)c1nc(ccc1C(=O)NCc1nc2c(s1)cccc2)c1ccccc1OC
• InChI: InChI=1S/C32H37N5O3S/c1-40-28-10-4-2-8-24(28)26-13-12-25(32(39)33-19-30-34-27-9-3-5-11-29(27)41-30)31(35-26)36-17-14-23(15-18-36)37-16-6-7-22(20-37)21-38/h2-5,8-13,22-23,38H,6-7,14-21H2,1H3,(H,33,39)
• InChIKey: WVFNMLQFRPOOKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,3-benzothiazol-2-ylmethyl)-2-{4-[3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl}-6-(2-methoxyphenyl)pyridine-3-carboxamide
• IUPAC传统名: N-(1,3-benzothiazol-2-ylmethyl)-2-{4-[3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl}-6-(2-methoxyphenyl)pyridine-3-carboxamide
• 别名: N-(1,3-benzothiazol-2-ylmethyl)-2-[3-(hydroxymethyl)-1,4'-bipiperidin-1'-yl]-6-(2-methoxyphenyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 13.915174
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.8189828
• LogD (pH = 7.4): 2.157958
• Log P: 4.192684
• 摩尔折射率: 162.7506 cm^3
• 极化性: 64.56009 Å^3
• 极化表面积: 90.82 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 4.38
• LOG S: -7.26
• 极化表面积: 90.82 Å^2
• 可自由旋转的化学键: 7