(2R)-2,5-diamino-1-(3,3-diphenylpiperidin-1-yl)pentan-1-one

• ChemBase编号: 640445
• 分子式: C22H29N3O
• 平均质量: 351.48516
• 单一同位素质量: 351.23106256
• SMILES: N1(C(=O)[C@H](N)CCCN)CC(c2ccccc2)(c2ccccc2)CCC1
• Canonical SMILES: NCCC[C@H](C(=O)N1CCCC(C1)(c1ccccc1)c1ccccc1)N
• InChI: InChI=1S/C22H29N3O/c23-15-7-13-20(24)21(26)25-16-8-14-22(17-25,18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-6,9-12,20H,7-8,13-17,23-24H2/t20-/m1/s1
• InChIKey: DHABHYFCIMVWMS-HXUWFJFHSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2,5-diamino-1-(3,3-diphenylpiperidin-1-yl)pentan-1-one
• IUPAC传统名: (2R)-2,5-diamino-1-(3,3-diphenylpiperidin-1-yl)pentan-1-one
• 别名: (4R)-5-(3,3-diphenylpiperidin-1-yl)-5-oxopentane-1,4-diamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -3.3438044
• LogD (pH = 7.4): -1.1059159
• Log P: 2.3461766
• 摩尔折射率: 116.5202 cm^3
• 极化性: 41.90897 Å^3
• 极化表面积: 72.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.08
• LOG S: -3.92
• 极化表面积: 72.35 Å^2
• 可自由旋转的化学键: 6