(3S,5R)-N-cyclohexyl-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidine-1-carboxamide

• ChemBase编号: 330122
• 分子式: C18H33N3O2
• 平均质量: 323.47352
• 单一同位素质量: 323.25727731
• SMILES: N1(C(=O)NC2CCCCC2)C[C@@H](CN2CCCC2)C[C@@H](C1)CO
• Canonical SMILES: OC[C@H]1C[C@H](CN2CCCC2)CN(C1)C(=O)NC1CCCCC1
• InChI: InChI=1S/C18H33N3O2/c22-14-16-10-15(11-20-8-4-5-9-20)12-21(13-16)18(23)19-17-6-2-1-3-7-17/h15-17,22H,1-14H2,(H,19,23)/t15-,16+/m1/s1
• InChIKey: KSSSPHBNLLRBSI-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (3S,5R)-N-cyclohexyl-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidine-1-carboxamide
• IUPAC传统名: (3S,5R)-N-cyclohexyl-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidine-1-carboxamide
• 别名: (3S*,5R*)-N-cyclohexyl-3-(hydroxymethyl)-5-(1-pyrrolidinylmethyl)-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.192989
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.379714
• LogD (pH = 7.4): -1.1123714
• Log P: 1.0110769
• 摩尔折射率: 92.8597 cm^3
• 极化性: 36.18734 Å^3
• 极化表面积: 55.81 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: 3
• 质子供体: 2
• Log P: 1.91
• LOG S: -3.19
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 4