N-(cyclopropylmethyl)-N-methyl-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase编号: 317919
• 分子式: C22H34N4O
• 平均质量: 370.53156
• 单一同位素质量: 370.27326173
• SMILES: C(=O)(C1CN(C2CCN(Cc3cnccc3)CC2)CCC1)N(CC1CC1)C
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1cccnc1)N(CC1CC1)C
• InChI: InChI=1S/C22H34N4O/c1-24(15-18-6-7-18)22(27)20-5-3-11-26(17-20)21-8-12-25(13-9-21)16-19-4-2-10-23-14-19/h2,4,10,14,18,20-21H,3,5-9,11-13,15-17H2,1H3
• InChIKey: MEFXGHMTRZYMGZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.2241871
• LogD (pH = 7.4): -1.3632534
• Log P: 1.3737812
• 摩尔折射率: 109.6804 cm^3
• 极化性: 42.81433 Å^3
• 极化表面积: 39.68 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: 0
• Log P: 1.33
• LOG S: -1.74
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 6