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

• ChemBase编号: 596950
• 分子式: C27H30FN3O3S
• 平均质量: 495.6088032
• 单一同位素质量: 495.19919106
• SMILES: S(=O)(=O)(Nc1cc(N2CCC(NCC3c4c(CCO3)cccc4)CC2)ccc1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)S(=O)(=O)Nc1cccc(c1)N1CCC(CC1)NCC1OCCc2c1cccc2
• InChI: InChI=1S/C27H30FN3O3S/c28-21-8-10-25(11-9-21)35(32,33)30-23-5-3-6-24(18-23)31-15-12-22(13-16-31)29-19-27-26-7-2-1-4-20(26)14-17-34-27/h1-11,18,22,27,29-30H,12-17,19H2
• InChIKey: MFVYRYDWVIDHBB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.9330225
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1154915
• LogD (pH = 7.4): 2.5419378
• Log P: 3.152995
• 摩尔折射率: 136.3275 cm^3
• 极化性: 52.82783 Å^3
• 极化表面积: 70.67 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: 4
• 质子供体: 2
• Log P: 4.35
• LOG S: -5.56
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6