N-(cyclopropylmethyl)-N-(oxolan-2-ylmethyl)-4-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}benzamide

• ChemBase编号: 506955
• 分子式: C27H35N3O3
• 平均质量: 449.5851
• 单一同位素质量: 449.267842
• SMILES: N(C(=O)c1ccc(OC2CCN(Cc3ncccc3)CC2)cc1)(CC1CC1)CC1OCCC1
• Canonical SMILES: O=C(c1ccc(cc1)OC1CCN(CC1)Cc1ccccn1)N(CC1CCCO1)CC1CC1
• InChI: InChI=1S/C27H35N3O3/c31-27(30(18-21-6-7-21)20-26-5-3-17-32-26)22-8-10-24(11-9-22)33-25-12-15-29(16-13-25)19-23-4-1-2-14-28-23/h1-2,4,8-11,14,21,25-26H,3,5-7,12-13,15-20H2
• InChIKey: WQUCKELVKBYSBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclopropylmethyl)-N-(oxolan-2-ylmethyl)-4-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}benzamide
• IUPAC传统名: N-(cyclopropylmethyl)-N-(oxolan-2-ylmethyl)-4-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}benzamide
• 别名: N-(cyclopropylmethyl)-4-{[1-(2-pyridinylmethyl)-4-piperidinyl]oxy}-N-(tetrahydro-2-furanylmethyl)benzamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2661511
• LogD (pH = 7.4): 2.7308614
• Log P: 2.927812
• 摩尔折射率: 128.9743 cm^3
• 极化性: 50.183895 Å^3
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.02
• LOG S: -4.11
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 9