N-cyclopropyl-1-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase编号: 475049
• 分子式: C25H33N3O
• 平均质量: 391.54902
• 单一同位素质量: 391.26236269
• SMILES: C(=O)(C1CN(C2CCN(Cc3cc4c(cc3)cccc4)CC2)CCC1)NC1CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1ccc2c(c1)cccc2)NC1CC1
• InChI: InChI=1S/C25H33N3O/c29-25(26-23-9-10-23)22-6-3-13-28(18-22)24-11-14-27(15-12-24)17-19-7-8-20-4-1-2-5-21(20)16-19/h1-2,4-5,7-8,16,22-24H,3,6,9-15,17-18H2,(H,26,29)
• InChIKey: IYZCGJZESFQUBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC传统名: N-cyclopropyl-1-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
• 别名: N-cyclopropyl-1'-(2-naphthylmethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.886612
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.228055
• LogD (pH = 7.4): 0.13386889
• Log P: 3.0422416
• 摩尔折射率: 118.66 cm^3
• 极化性: 47.600723 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: 3.21
• LOG S: -4.8
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 5