1-(2-hydroxyethyl)-N-[1-(thiophen-2-ylmethyl)piperidin-3-yl]piperidine-4-carboxamide

• ChemBase编号: 400090
• 分子式: C18H29N3O2S
• 平均质量: 351.50676
• 单一同位素质量: 351.19804818
• SMILES: C(=O)(NC1CN(Cc2sccc2)CCC1)C1CCN(CC1)CCO
• Canonical SMILES: OCCN1CCC(CC1)C(=O)NC1CCCN(C1)Cc1cccs1
• InChI: InChI=1S/C18H29N3O2S/c22-11-10-20-8-5-15(6-9-20)18(23)19-16-3-1-7-21(13-16)14-17-4-2-12-24-17/h2,4,12,15-16,22H,1,3,5-11,13-14H2,(H,19,23)
• InChIKey: QFVBXCXSUHLURK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-hydroxyethyl)-N-[1-(thiophen-2-ylmethyl)piperidin-3-yl]piperidine-4-carboxamide
• IUPAC传统名: 1-(2-hydroxyethyl)-N-[1-(thiophen-2-ylmethyl)piperidin-3-yl]piperidine-4-carboxamide
• 别名: 1-(2-hydroxyethyl)-N-[1-(2-thienylmethyl)piperidin-3-yl]piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.324077
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.401701
• LogD (pH = 7.4): -0.9434483
• Log P: 1.1114751
• 摩尔折射率: 98.114 cm^3
• 极化性: 38.18897 Å^3
• 极化表面积: 55.81 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: 4
• 质子供体: 2
• Log P: 1.08
• LOG S: -2.69
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 6