N-cyclopropyl-4-methoxy-3-{[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]oxy}benzamide

• ChemBase编号: 821563
• 分子式: C24H31N3O3S
• 平均质量: 441.58624
• 单一同位素质量: 441.20861287
• SMILES: n1c(sc2c1CCCC2)CN1CCC(Oc2cc(C(=O)NC3CC3)ccc2OC)CC1
• Canonical SMILES: COc1ccc(cc1OC1CCN(CC1)Cc1nc2c(s1)CCCC2)C(=O)NC1CC1
• InChI: InChI=1S/C24H31N3O3S/c1-29-20-9-6-16(24(28)25-17-7-8-17)14-21(20)30-18-10-12-27(13-11-18)15-23-26-19-4-2-3-5-22(19)31-23/h6,9,14,17-18H,2-5,7-8,10-13,15H2,1H3,(H,25,28)
• InChIKey: DYZRSGVODIMBJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-4-methoxy-3-{[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]oxy}benzamide
• IUPAC传统名: N-cyclopropyl-4-methoxy-3-{[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]oxy}benzamide
• 别名: N-cyclopropyl-4-methoxy-3-{[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-4-piperidinyl]oxy}benzamide

理论计算性质

JChem

• Acid pKa: 14.807402
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5508693
• LogD (pH = 7.4): 2.9689384
• Log P: 3.1396322
• 摩尔折射率: 121.7663 cm^3
• 极化性: 46.856705 Å^3
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.86
• LOG S: -5.47
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 6