1-[(3R,5R)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidine-1-carbonyl]cyclopropane-1-carboxamide

• ChemBase编号: 353464
• 分子式: C14H25N3O3
• 平均质量: 283.3666
• 单一同位素质量: 283.18959168
• SMILES: C1(C(=O)N2C[C@H](C[C@H](C2)CO)CN(C)C)(CC1)C(=O)N
• Canonical SMILES: OC[C@@H]1C[C@H](CN(C)C)CN(C1)C(=O)C1(CC1)C(=O)N
• InChI: InChI=1S/C14H25N3O3/c1-16(2)6-10-5-11(9-18)8-17(7-10)13(20)14(3-4-14)12(15)19/h10-11,18H,3-9H2,1-2H3,(H2,15,19)/t10-,11-/m1/s1
• InChIKey: FDMSDWSUGYNGRB-GHMZBOCLSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,5R)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidine-1-carbonyl]cyclopropane-1-carboxamide
• IUPAC传统名: 1-[(3R,5R)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidine-1-carbonyl]cyclopropane-1-carboxamide
• 别名: 1-{[(3R*,5R*)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)-1-piperidinyl]carbonyl}cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.362161
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.7476735
• LogD (pH = 7.4): -3.4594526
• Log P: -1.3635612
• 摩尔折射率: 76.1707 cm^3
• 极化性: 29.657967 Å^3
• 极化表面积: 86.87 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: 4
• 质子供体: 2
• Log P: -2.39
• LOG S: -0.54
• 极化表面积: 86.87 Å^2
• 可自由旋转的化学键: 5