[(3S,5R)-1-(2,3-dihydro-1H-indene-5-carbonyl)-5-(morpholin-4-ylmethyl)piperidin-3-yl]methanol

• ChemBase编号: 573428
• 分子式: C21H30N2O3
• 平均质量: 358.4745
• 单一同位素质量: 358.22564283
• SMILES: N1(C(=O)c2cc3c(cc2)CCC3)C[C@@H](CN2CCOCC2)C[C@@H](C1)CO
• Canonical SMILES: OC[C@H]1C[C@H](CN2CCOCC2)CN(C1)C(=O)c1ccc2c(c1)CCC2
• InChI: InChI=1S/C21H30N2O3/c24-15-17-10-16(12-22-6-8-26-9-7-22)13-23(14-17)21(25)20-5-4-18-2-1-3-19(18)11-20/h4-5,11,16-17,24H,1-3,6-10,12-15H2/t16-,17+/m1/s1
• InChIKey: FZGKJYUIHAPPBT-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: [(3S,5R)-1-(2,3-dihydro-1H-indene-5-carbonyl)-5-(morpholin-4-ylmethyl)piperidin-3-yl]methanol
• IUPAC传统名: [(3S,5R)-1-(2,3-dihydro-1H-indene-5-carbonyl)-5-(morpholin-4-ylmethyl)piperidin-3-yl]methanol
• 别名: [(3S*,5R*)-1-(2,3-dihydro-1H-inden-5-ylcarbonyl)-5-(4-morpholinylmethyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.430059
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.20759398
• LogD (pH = 7.4): 1.3195612
• Log P: 1.5592378
• 摩尔折射率: 103.3573 cm^3
• 极化性: 39.43896 Å^3
• 极化表面积: 53.01 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: 4
• 质子供体: 1
• Log P: 0.52
• LOG S: -2.26
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4