(1-{5-[1-(oxan-4-ylmethyl)pyrrolidin-2-yl]thiophene-2-carbonyl}piperidin-4-yl)methanol

• ChemBase编号: 709492
• 分子式: C21H32N2O3S
• 平均质量: 392.55538
• 单一同位素质量: 392.21336389
• SMILES: c1(sc(C2N(CC3CCOCC3)CCC2)cc1)C(=O)N1CCC(CC1)CO
• Canonical SMILES: OCC1CCN(CC1)C(=O)c1ccc(s1)C1CCCN1CC1CCOCC1
• InChI: InChI=1S/C21H32N2O3S/c24-15-17-5-10-22(11-6-17)21(25)20-4-3-19(27-20)18-2-1-9-23(18)14-16-7-12-26-13-8-16/h3-4,16-18,24H,1-2,5-15H2
• InChIKey: GIYJAEIACMXDDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{5-[1-(oxan-4-ylmethyl)pyrrolidin-2-yl]thiophene-2-carbonyl}piperidin-4-yl)methanol
• IUPAC传统名: (1-{5-[1-(oxan-4-ylmethyl)pyrrolidin-2-yl]thiophene-2-carbonyl}piperidin-4-yl)methanol
• 别名: [1-({5-[1-(tetrahydro-2H-pyran-4-ylmethyl)-2-pyrrolidinyl]-2-thienyl}carbonyl)-4-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.467147
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3580351
• LogD (pH = 7.4): 0.1416816
• Log P: 1.9239675
• 摩尔折射率: 109.1935 cm^3
• 极化性: 41.96272 Å^3
• 极化表面积: 53.01 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: 4
• 质子供体: 1
• Log P: 0.82
• LOG S: -2.76
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5