N-cyclopentyl-4-{4-[(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)amino]piperidin-1-yl}benzamide

• ChemBase编号: 418721
• 分子式: C27H35N3O2
• 平均质量: 433.5857
• 单一同位素质量: 433.27292738
• SMILES: C(=O)(NC1CCCC1)c1ccc(N2CCC(NCC3c4c(CCO3)cccc4)CC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)N1CCC(CC1)NCC1OCCc2c1cccc2)NC1CCCC1
• InChI: InChI=1S/C27H35N3O2/c31-27(29-23-6-2-3-7-23)21-9-11-24(12-10-21)30-16-13-22(14-17-30)28-19-26-25-8-4-1-5-20(25)15-18-32-26/h1,4-5,8-12,22-23,26,28H,2-3,6-7,13-19H2,(H,29,31)
• InChIKey: IPYSQJYXXCCXKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-4-{4-[(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)amino]piperidin-1-yl}benzamide
• IUPAC传统名: N-cyclopentyl-4-{4-[(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)amino]piperidin-1-yl}benzamide
• 别名: N-cyclopentyl-4-{4-[(3,4-dihydro-1H-isochromen-1-ylmethyl)amino]-1-piperidinyl}benzamide

理论计算性质

JChem

• Acid pKa: 15.793376
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.76737165
• LogD (pH = 7.4): 1.9101079
• Log P: 3.9312193
• 摩尔折射率: 129.6672 cm^3
• 极化性: 49.630424 Å^3
• 极化表面积: 53.6 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: 2
• Log P: 3.85
• LOG S: -6.26
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 6