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

• ChemBase编号: 560710
• 分子式: C19H29N3OS
• 平均质量: 347.51806
• 单一同位素质量: 347.20313356
• SMILES: C(=O)(C1CN(C2CCN(Cc3cscc3)CC2)CCC1)NC1CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1cscc1)NC1CC1
• InChI: InChI=1S/C19H29N3OS/c23-19(20-17-3-4-17)16-2-1-8-22(13-16)18-5-9-21(10-6-18)12-15-7-11-24-14-15/h7,11,14,16-18H,1-6,8-10,12-13H2,(H,20,23)
• InChIKey: NAFUPKBZYCMKES-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.851626
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.021895
• LogD (pH = 7.4): -0.8757318
• Log P: 1.8332068
• 摩尔折射率: 99.3156 cm^3
• 极化性: 38.672375 Å^3
• 极化表面积: 35.58 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: 3
• 质子供体: 1
• Log P: 1.73
• LOG S: -2.38
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 5