N-(3-methoxyphenyl)-3-[(3S,4R)-4-(morpholin-4-yl)-1-(naphthalen-1-ylmethyl)piperidin-3-yl]propanamide

• ChemBase编号: 357625
• 分子式: C30H37N3O3
• 平均质量: 487.63308
• 单一同位素质量: 487.28349206
• SMILES: N1(C[C@@H]([C@H](N2CCOCC2)CC1)CCC(=O)Nc1cc(OC)ccc1)Cc1c2c(ccc1)cccc2
• Canonical SMILES: COc1cccc(c1)NC(=O)CC[C@H]1CN(CC[C@H]1N1CCOCC1)Cc1cccc2c1cccc2
• InChI: InChI=1S/C30H37N3O3/c1-35-27-10-5-9-26(20-27)31-30(34)13-12-25-22-32(15-14-29(25)33-16-18-36-19-17-33)21-24-8-4-7-23-6-2-3-11-28(23)24/h2-11,20,25,29H,12-19,21-22H2,1H3,(H,31,34)/t25-,29+/m0/s1
• InChIKey: NGCTYTVPLQTVSV-ABYGYWHVSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-methoxyphenyl)-3-[(3S,4R)-4-(morpholin-4-yl)-1-(naphthalen-1-ylmethyl)piperidin-3-yl]propanamide
• IUPAC传统名: N-(3-methoxyphenyl)-3-[(3S,4R)-4-(morpholin-4-yl)-1-(naphthalen-1-ylmethyl)piperidin-3-yl]propanamide
• 别名: N-(3-methoxyphenyl)-3-[(3S*,4R*)-4-(4-morpholinyl)-1-(1-naphthylmethyl)-3-piperidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.785115
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.045304183
• LogD (pH = 7.4): 1.7353672
• Log P: 4.037275
• 摩尔折射率: 145.6008 cm^3
• 极化性: 57.4097 Å^3
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.17
• LOG S: -3.35
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 7