5-[4-(2-phenylethyl)piperidine-1-carbonyl]-N-[(2R)-pyrrolidin-2-ylmethyl]pyridin-2-amine

• ChemBase编号: 532202
• 分子式: C24H32N4O
• 平均质量: 392.53708
• 单一同位素质量: 392.25761166
• SMILES: C(=O)(N1CCC(CC1)CCc1ccccc1)c1cnc(NC[C@@H]2NCCC2)cc1
• Canonical SMILES: O=C(c1ccc(nc1)NC[C@H]1CCCN1)N1CCC(CC1)CCc1ccccc1
• InChI: InChI=1S/C24H32N4O/c29-24(21-10-11-23(26-17-21)27-18-22-7-4-14-25-22)28-15-12-20(13-16-28)9-8-19-5-2-1-3-6-19/h1-3,5-6,10-11,17,20,22,25H,4,7-9,12-16,18H2,(H,26,27)/t22-/m1/s1
• InChIKey: MLBUNDKCBYBWBX-JOCHJYFZSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(2-phenylethyl)piperidine-1-carbonyl]-N-[(2R)-pyrrolidin-2-ylmethyl]pyridin-2-amine
• IUPAC传统名: 5-[4-(2-phenylethyl)piperidine-1-carbonyl]-N-[(2R)-pyrrolidin-2-ylmethyl]pyridin-2-amine
• 别名: 5-{[4-(2-phenylethyl)piperidin-1-yl]carbonyl}-N-[(2R)-pyrrolidin-2-ylmethyl]pyridin-2-amine

理论计算性质

JChem

• Acid pKa: 19.88903
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.14507467
• LogD (pH = 7.4): 0.51223475
• Log P: 3.3822892
• 摩尔折射率: 119.2034 cm^3
• 极化性: 45.09697 Å^3
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.34
• LOG S: -4.91
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 7