4-(4-{[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]amino}piperidin-1-yl)-N-[2-(morpholin-4-yl)ethyl]benzamide

• ChemBase编号: 325894
• 分子式: C28H45N5O2
• 平均质量: 483.6892
• 单一同位素质量: 483.35732571
• SMILES: N1(c2ccc(C(=O)NCCN3CCOCC3)cc2)CCC(NC[C@H]2[C@@H]3N(CCC2)CCCC3)CC1
• Canonical SMILES: O=C(c1ccc(cc1)N1CCC(CC1)NC[C@@H]1CCCN2[C@@H]1CCCC2)NCCN1CCOCC1
• InChI: InChI=1S/C28H45N5O2/c34-28(29-12-17-31-18-20-35-21-19-31)23-6-8-26(9-7-23)32-15-10-25(11-16-32)30-22-24-4-3-14-33-13-2-1-5-27(24)33/h6-9,24-25,27,30H,1-5,10-22H2,(H,29,34)/t24-,27+/m0/s1
• InChIKey: RBIIPWUBSGUKDH-RPLLCQBOSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]amino}piperidin-1-yl)-N-[2-(morpholin-4-yl)ethyl]benzamide
• IUPAC传统名: 4-(4-{[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]amino}piperidin-1-yl)-N-[2-(morpholin-4-yl)ethyl]benzamide
• 别名: N-[2-(4-morpholinyl)ethyl]-4-(4-{[(1S,9aR)-octahydro-2H-quinolizin-1-ylmethyl]amino}-1-piperidinyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.689935
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.1446342
• LogD (pH = 7.4): -1.4931526
• Log P: 2.0386052
• 摩尔折射率: 143.6942 cm^3
• 极化性: 55.33164 Å^3
• 极化表面积: 60.08 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.39
• LOG S: -2.98
• 极化表面积: 60.08 Å^2
• 可自由旋转的化学键: 8