[(2S,4R)-4-(dimethylamino)-1-[1-(piperidin-1-yl)cyclohexanecarbonyl]pyrrolidin-2-yl]methanol

• ChemBase编号: 722527
• 分子式: C19H35N3O2
• 平均质量: 337.5001
• 单一同位素质量: 337.27292738
• SMILES: N1(C(=O)C2(N3CCCCC3)CCCCC2)C[C@@H](C[C@H]1CO)N(C)C
• Canonical SMILES: OC[C@@H]1C[C@H](CN1C(=O)C1(CCCCC1)N1CCCCC1)N(C)C
• InChI: InChI=1S/C19H35N3O2/c1-20(2)16-13-17(15-23)22(14-16)18(24)19(9-5-3-6-10-19)21-11-7-4-8-12-21/h16-17,23H,3-15H2,1-2H3/t16-,17+/m1/s1
• InChIKey: QMMFZBKKCNHXHF-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: [(2S,4R)-4-(dimethylamino)-1-[1-(piperidin-1-yl)cyclohexanecarbonyl]pyrrolidin-2-yl]methanol
• IUPAC传统名: [(2S,4R)-4-(dimethylamino)-1-[1-(piperidin-1-yl)cyclohexanecarbonyl]pyrrolidin-2-yl]methanol
• 别名: {(2S,4R)-4-(dimethylamino)-1-[(1-piperidin-1-ylcyclohexyl)carbonyl]pyrrolidin-2-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.091502
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.5326285
• LogD (pH = 7.4): -1.1698766
• Log P: 1.5228575
• 摩尔折射率: 97.4325 cm^3
• 极化性: 38.417522 Å^3
• 极化表面积: 47.02 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: 3.08
• LOG S: -4.29
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 4