N-cyclopentyl-4-[4-(1,2,3,4-tetrahydroisoquinolin-2-yl)piperidin-1-yl]benzamide

• ChemBase编号: 389974
• 分子式: C26H33N3O
• 平均质量: 403.55972
• 单一同位素质量: 403.26236269
• SMILES: N1(Cc2c(CC1)cccc2)C1CCN(c2ccc(C(=O)NC3CCCC3)cc2)CC1
• Canonical SMILES: O=C(c1ccc(cc1)N1CCC(CC1)N1CCc2c(C1)cccc2)NC1CCCC1
• InChI: InChI=1S/C26H33N3O/c30-26(27-23-7-3-4-8-23)21-9-11-24(12-10-21)28-17-14-25(15-18-28)29-16-13-20-5-1-2-6-22(20)19-29/h1-2,5-6,9-12,23,25H,3-4,7-8,13-19H2,(H,27,30)
• InChIKey: MXJPWVCVIIELKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-4-[4-(1,2,3,4-tetrahydroisoquinolin-2-yl)piperidin-1-yl]benzamide
• IUPAC传统名: N-cyclopentyl-4-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]benzamide
• 别名: N-cyclopentyl-4-[4-(3,4-dihydro-2(1H)-isoquinolinyl)-1-piperidinyl]benzamide

理论计算性质

JChem

• Acid pKa: 15.793375
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0221722
• LogD (pH = 7.4): 2.5262804
• Log P: 4.3014755
• 摩尔折射率: 124.2482 cm^3
• 极化性: 47.114117 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.51
• LOG S: -6.35
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 4