(1R,9aR)-1-[({1-[(3-hydroxyphenyl)methyl]piperidin-4-yl}amino)methyl]-octahydro-1H-quinolizin-1-ol

• ChemBase编号: 568430
• 分子式: C22H35N3O2
• 平均质量: 373.5322
• 单一同位素质量: 373.27292738
• SMILES: [C@]1([C@@H]2N(CCC1)CCCC2)(CNC1CCN(Cc2cc(O)ccc2)CC1)O
• Canonical SMILES: Oc1cccc(c1)CN1CCC(CC1)NC[C@]1(O)CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C22H35N3O2/c26-20-6-3-5-18(15-20)16-24-13-8-19(9-14-24)23-17-22(27)10-4-12-25-11-2-1-7-21(22)25/h3,5-6,15,19,21,23,26-27H,1-2,4,7-14,16-17H2/t21-,22-/m1/s1
• InChIKey: NIDMTCYVVRVLJO-FGZHOGPDSA-N

名称和登记号

名称

• IUPAC标准名: (1R,9aR)-1-[({1-[(3-hydroxyphenyl)methyl]piperidin-4-yl}amino)methyl]-octahydro-1H-quinolizin-1-ol
• IUPAC传统名: (1R,9aR)-1-[({1-[(3-hydroxyphenyl)methyl]piperidin-4-yl}amino)methyl]-octahydroquinolizin-1-ol
• 别名: (1R,9aR)-1-({[1-(3-hydroxybenzyl)piperidin-4-yl]amino}methyl)octahydro-2H-quinolizin-1-ol

理论计算性质

JChem

• Acid pKa: 9.401713
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -5.0742545
• LogD (pH = 7.4): -1.668933
• Log P: 0.8352984
• 摩尔折射率: 109.9624 cm^3
• 极化性: 43.415928 Å^3
• 极化表面积: 58.97 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: 5
• 质子供体: 3
• Log P: 1.9
• LOG S: -1.96
• 极化表面积: 58.97 Å^2
• 可自由旋转的化学键: 5