3-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]-1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-1-one

• ChemBase编号: 534517
• 分子式: C25H33N3OS
• 平均质量: 423.61402
• 单一同位素质量: 423.23443369
• SMILES: n1c(sc2c1CCCC2)CN1CCC(CCC(=O)N2Cc3c(CC2)cccc3)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)cccc2)CCC1CCN(CC1)Cc1nc2c(s1)CCCC2
• InChI: InChI=1S/C25H33N3OS/c29-25(28-16-13-20-5-1-2-6-21(20)17-28)10-9-19-11-14-27(15-12-19)18-24-26-22-7-3-4-8-23(22)30-24/h1-2,5-6,19H,3-4,7-18H2
• InChIKey: MGHCUBIETQKYQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]-1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-1-one
• IUPAC传统名: 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]propan-1-one
• 别名: 2-{3-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-4-piperidinyl]propanoyl}-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8293587
• LogD (pH = 7.4): 3.582225
• Log P: 4.2162633
• 摩尔折射率: 123.2284 cm^3
• 极化性: 47.54 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.55
• LOG S: -5.09
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5