(3S,4S)-N-[3-(cyclopentyloxy)phenyl]-4-[(dimethylamino)methyl]-3-hydroxypiperidine-1-carboxamide

• ChemBase编号: 515640
• 分子式: C20H31N3O3
• 平均质量: 361.47844
• 单一同位素质量: 361.23654187
• SMILES: C(=O)(N1C[C@H]([C@H](CN(C)C)CC1)O)Nc1cc(OC2CCCC2)ccc1
• Canonical SMILES: CN(C[C@@H]1CCN(C[C@H]1O)C(=O)Nc1cccc(c1)OC1CCCC1)C
• InChI: InChI=1S/C20H31N3O3/c1-22(2)13-15-10-11-23(14-19(15)24)20(25)21-16-6-5-9-18(12-16)26-17-7-3-4-8-17/h5-6,9,12,15,17,19,24H,3-4,7-8,10-11,13-14H2,1-2H3,(H,21,25)/t15-,19+/m0/s1
• InChIKey: OTQBEFLHDNWEEV-HNAYVOBHSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-N-[3-(cyclopentyloxy)phenyl]-4-[(dimethylamino)methyl]-3-hydroxypiperidine-1-carboxamide
• IUPAC传统名: (3S,4S)-N-[3-(cyclopentyloxy)phenyl]-4-[(dimethylamino)methyl]-3-hydroxypiperidine-1-carboxamide
• 别名: (3S*,4S*)-N-[3-(cyclopentyloxy)phenyl]-4-[(dimethylamino)methyl]-3-hydroxypiperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.976231
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2752657
• LogD (pH = 7.4): 0.26502135
• Log P: 1.9758533
• 摩尔折射率: 103.7993 cm^3
• 极化性: 39.808228 Å^3
• 极化表面积: 65.04 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: 2.16
• LOG S: -3.68
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 5